N'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide

C20H22N4O3 — CID 176882642

IUPACN'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide
SMILESCN1C(=O)C(NC(=O)C(=O)NCCc2ccccc2)CCc2cccnc21
InChIInChI=1S/C20H22N4O3/c1-24-17-15(8-5-12-21-17)9-10-16(20(24)27)23-19(26)18(25)22-13-11-14-6-3-2-4-7-14/h2-8,12,16H,9-11,13H2,1H3,(H,22,25)(H,23,26)
InChIKeyVXJSJJTZFYVFTO-UHFFFAOYSA-N
MW366.42 g/mol
LogP0.83
Rot. Bonds4

About N'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide

N'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide (PubChem CID 176882642) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is N'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide
PubChem CID176882642
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC NameN'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide
SMILESCN1C(=O)C(NC(=O)C(=O)NCCc2ccccc2)CCc2cccnc21
InChIInChI=1S/C20H22N4O3/c1-24-17-15(8-5-12-21-17)9-10-16(20(24)27)23-19(26)18(25)22-13-11-14-6-3-2-4-7-14/h2-8,12,16H,9-11,13H2,1H3,(H,22,25)(H,23,26)
InChIKeyVXJSJJTZFYVFTO-UHFFFAOYSA-N
XLogP0.83
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide with MolForge

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Related Compounds

N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide
CID 176882727
N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide
CID 130299411
5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide
CID 130299109
7-amino-9-methyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one
CID 130314087
N'-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)oxamide
CID 16886539
CID 162470235
CID 162470235
N-(2-phenylethyl)-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 3417086
[1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+)
CID 168852263
1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)urea
CID 11499904
N-(2-phenylethyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 1442082
N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)oxamide
CID 108505781
N'-[(1S,2R)-2-methylcyclohexyl]-N-(3-phenylpropyl)oxamide
CID 125145050

Frequently Asked Questions

What is the IUPAC name of N'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide (CID 176882642) is N'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide is CN1C(=O)C(NC(=O)C(=O)NCCc2ccccc2)CCc2cccnc21.
What is the InChIKey of N'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide?
The InChIKey is VXJSJJTZFYVFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-24-17-15(8-5-12-21-17)9-10-16(20(24)27)23-19(26)18(25)22-13-11-14-6-3-2-4-7-14/h2-8,12,16H,9-11,13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide?
N'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide has a molecular weight of 366.42 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide is sourced from PubChem (CID 176882642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).