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182624-46-0 | 1H-Pyrrolo[2,1-c][1,4]benzodiazepine-10(5H)-acetic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-2,3,11,11a-tetrahydro-5,11-dioxo-, trans- (9CI)
CAS No: 182624-46-0 Catalog No: AG002413 MDL No:MFCD06656486
Product Description
Catalog Number:
AG002413
Chemical Name:
1H-Pyrrolo[2,1-c][1,4]benzodiazepine-10(5H)-acetic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-2,3,11,11a-tetrahydro-5,11-dioxo-, trans- (9CI)
CAS Number:
182624-46-0
Molecular Formula:
C29H25N3O6
Molecular Weight:
511.5253
MDL Number:
MFCD06656486
IUPAC Name:
2-[(6aS,8S)-8-(9H-fluoren-9-ylmethoxycarbonylamino)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetic acid
InChI:
InChI=1S/C29H25N3O6/c33-26(34)15-32-24-12-6-5-11-22(24)27(35)31-14-17(13-25(31)28(32)36)30-29(37)38-16-23-20-9-3-1-7-18(20)19-8-2-4-10-21(19)23/h1-12,17,23,25H,13-16H2,(H,30,37)(H,33,34)/t17-,25-/m0/s1
InChI Key:
IQPCJKBMGCKVGP-GKVSMKOHSA-N
SMILES:
O=C(N[C@@H]1C[C@H]2N(C1)C(=O)c1c(N(C2=O)CC(=O)O)cccc1)OCC1c2ccccc2c2c1cccc2
Properties
Complexity:
935
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
511.174g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
511.534g/mol
Monoisotopic Mass:
511.174g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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