5-benzyl-N-[(6S,7S)-6,9-dimethyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1,2-oxazole-3-carboxamide

C22H22N4O3 — CID 134266364

IUPAC5-benzyl-N-[(6S,7S)-6,9-dimethyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1,2-oxazole-3-carboxamide
SMILESC[C@H]1Cc2cccnc2N(C)C(=O)[C@@H]1NC(=O)c1cc(Cc2ccccc2)on1
InChIInChI=1S/C22H22N4O3/c1-14-11-16-9-6-10-23-20(16)26(2)22(28)19(14)24-21(27)18-13-17(29-25-18)12-15-7-4-3-5-8-15/h3-10,13-14,19H,11-12H2,1-2H3,(H,24,27)/t14-,19+/m0/s1
InChIKeyVXBYPSYIFXNXDW-IFXJQAMLSA-N
MW390.44 g/mol
LogP2.61
Rot. Bonds4

About 5-benzyl-N-[(6S,7S)-6,9-dimethyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1,2-oxazole-3-carboxamide

5-benzyl-N-[(6S,7S)-6,9-dimethyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1,2-oxazole-3-carboxamide (PubChem CID 134266364) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-benzyl-N-[(6S,7S)-6,9-dimethyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(6S,7S)-6,9-dimethyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1,2-oxazole-3-carboxamide
PubChem CID134266364
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name5-benzyl-N-[(6S,7S)-6,9-dimethyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1,2-oxazole-3-carboxamide
SMILESC[C@H]1Cc2cccnc2N(C)C(=O)[C@@H]1NC(=O)c1cc(Cc2ccccc2)on1
InChIInChI=1S/C22H22N4O3/c1-14-11-16-9-6-10-23-20(16)26(2)22(28)19(14)24-21(27)18-13-17(29-25-18)12-15-7-4-3-5-8-15/h3-10,13-14,19H,11-12H2,1-2H3,(H,24,27)/t14-,19+/m0/s1
InChIKeyVXBYPSYIFXNXDW-IFXJQAMLSA-N
XLogP2.61
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-N-[(6S,7S)-6,9-dimethyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(6S,7S)-6,9-dimethyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(6S,7S)-6,9-dimethyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1,2-oxazole-3-carboxamide (CID 134266364) is 5-benzyl-N-[(6S,7S)-6,9-dimethyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(6S,7S)-6,9-dimethyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(6S,7S)-6,9-dimethyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1,2-oxazole-3-carboxamide is C[C@H]1Cc2cccnc2N(C)C(=O)[C@@H]1NC(=O)c1cc(Cc2ccccc2)on1.
What is the InChIKey of 5-benzyl-N-[(6S,7S)-6,9-dimethyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is VXBYPSYIFXNXDW-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-11-16-9-6-10-23-20(16)26(2)22(28)19(14)24-21(27)18-13-17(29-25-18)12-15-7-4-3-5-8-15/h3-10,13-14,19H,11-12H2,1-2H3,(H,24,27)/t14-,19+/m0/s1.
What are the key properties of 5-benzyl-N-[(6S,7S)-6,9-dimethyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1,2-oxazole-3-carboxamide?
5-benzyl-N-[(6S,7S)-6,9-dimethyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(6S,7S)-6,9-dimethyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 134266364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).