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151213-35-3 | 3-Quinolinecarboxylic acid, 1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-(octahydro-1-methyl-6H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxo-, (4aS-cis)- (9CI)
CAS No: 151213-35-3 Catalog No: AG001N5O MDL No:
Product Description
Catalog Number:
AG001N5O
Chemical Name:
3-Quinolinecarboxylic acid, 1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-(octahydro-1-methyl-6H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxo-, (4aS-cis)- (9CI)
CAS Number:
151213-35-3
Molecular Formula:
C21H23F2N3O3
Molecular Weight:
403.4224
IUPAC Name:
7-[(4aS,7aS)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
InChI:
InChI=1S/C21H23F2N3O3/c1-24-6-2-3-11-8-25(10-16(11)24)19-15(22)7-13-18(17(19)23)26(12-4-5-12)9-14(20(13)27)21(28)29/h7,9,11-12,16H,2-6,8,10H2,1H3,(H,28,29)/t11-,16+/m0/s1
InChI Key:
ZYFQZJPFWHFSPY-MEDUHNTESA-N
SMILES:
CN1CCC[C@@H]2[C@H]1CN(C2)c1c(F)cc2c(c1F)n(cc(c2=O)C(=O)O)C1CC1
Properties
Complexity:
743
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
403.171g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
403.43g/mol
Monoisotopic Mass:
403.171g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
64.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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