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876063-97-7 | Cyclohexanecarboxamide, N-[(3S)-hexahydro-2-oxo-1H-azepin-3-yl]-
CAS No: 876063-97-7 Catalog No: AG004I2X MDL No:
Product Description
Catalog Number:
AG004I2X
Chemical Name:
Cyclohexanecarboxamide, N-[(3S)-hexahydro-2-oxo-1H-azepin-3-yl]-
CAS Number:
876063-97-7
Molecular Formula:
C13H22N2O2
Molecular Weight:
238.3260
IUPAC Name:
N-[(3S)-2-oxoazepan-3-yl]cyclohexanecarboxamide
InChI:
InChI=1S/C13H22N2O2/c16-12(10-6-2-1-3-7-10)15-11-8-4-5-9-14-13(11)17/h10-11H,1-9H2,(H,14,17)(H,15,16)/t11-/m0/s1
InChI Key:
BBMGDVJZFDPDPH-NSHDSACASA-N
SMILES:
O=C(C1CCCCC1)N[C@H]1CCCCNC1=O
Properties
Complexity:
285
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
238.168g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
238.331g/mol
Monoisotopic Mass:
238.168g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
58.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| Highly potent, orally available anti-inflammatory broad-spectrum chemokine inhibitors. | Journal of medicinal chemistry 20090611 |
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