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857672-41-4 | PYRIMIDO[1,2-A]AZEPINE-2-CARBOXAMIDE, N-[(4-FLUOROPHENYL)METHYL]-4,6,7,8,9,10-HEXAHYDRO-10-(METHYLAMINO)-3-[(METHYLSULFONYL)OXY]-4-OXO-, (10R)-
CAS No: 857672-41-4 Catalog No: AG004RMT MDL No:
Product Description
Catalog Number:
AG004RMT
Chemical Name:
PYRIMIDO[1,2-A]AZEPINE-2-CARBOXAMIDE, N-[(4-FLUOROPHENYL)METHYL]-4,6,7,8,9,10-HEXAHYDRO-10-(METHYLAMINO)-3-[(METHYLSULFONYL)OXY]-4-OXO-, (10R)-
CAS Number:
857672-41-4
Molecular Formula:
C19H23FN4O5S
Molecular Weight:
438.4731
IUPAC Name:
[(10R)-2-[(4-fluorophenyl)methylcarbamoyl]-10-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-3-yl] methanesulfonate
InChI:
InChI=1S/C19H23FN4O5S/c1-21-14-5-3-4-10-24-17(14)23-15(16(19(24)26)29-30(2,27)28)18(25)22-11-12-6-8-13(20)9-7-12/h6-9,14,21H,3-5,10-11H2,1-2H3,(H,22,25)/t14-/m1/s1
InChI Key:
MDWBEPXHGMSAID-CQSZACIVSA-N
SMILES:
CN[C@@H]1CCCCn2c1nc(C(=O)NCc1ccc(cc1)F)c(c2=O)OS(=O)(=O)C
Properties
Complexity:
844
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
438.137g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
438.474g/mol
Monoisotopic Mass:
438.137g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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