2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one

C17H22N2O3 — CID 134787329

IUPAC2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
SMILESCOc1ccccc1C(=O)N1CCC2CC(=O)NCCC2C1
InChIInChI=1S/C17H22N2O3/c1-22-15-5-3-2-4-14(15)17(21)19-9-7-12-10-16(20)18-8-6-13(12)11-19/h2-5,12-13H,6-11H2,1H3,(H,18,20)
InChIKeyFEBZFKCBPIEFLC-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.68
Rot. Bonds2

About 2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one

2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one (PubChem CID 134787329) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
PubChem CID134787329
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
SMILESCOc1ccccc1C(=O)N1CCC2CC(=O)NCCC2C1
InChIInChI=1S/C17H22N2O3/c1-22-15-5-3-2-4-14(15)17(21)19-9-7-12-10-16(20)18-8-6-13(12)11-19/h2-5,12-13H,6-11H2,1H3,(H,18,20)
InChIKeyFEBZFKCBPIEFLC-UHFFFAOYSA-N
XLogP1.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-(2-methoxyphenyl)methanone
CID 53385289
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 10560934
(2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 50999804
(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 5149560
methyl 1-(2-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 84581536
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 129367623
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide
CID 58707598
(2-methoxyphenyl)-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methanone
CID 95107411
(4-amino-3-methylpiperidin-1-yl)-(2-methoxyphenyl)methanone;hydrochloride
CID 119592557
[(3S)-3-aminopiperidin-1-yl]-(2-methoxyphenyl)methanone
CID 129366272
(3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone
CID 80660088
(3-aminopiperidin-1-yl)-(2-methoxyphenyl)methanone;hydrochloride
CID 119381351

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The IUPAC name of 2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one (CID 134787329) is 2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one.
What is the SMILES notation for 2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The canonical SMILES for 2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one is COc1ccccc1C(=O)N1CCC2CC(=O)NCCC2C1.
What is the InChIKey of 2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The InChIKey is FEBZFKCBPIEFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-22-15-5-3-2-4-14(15)17(21)19-9-7-12-10-16(20)18-8-6-13(12)11-19/h2-5,12-13H,6-11H2,1H3,(H,18,20).
What are the key properties of 2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one has a molecular weight of 302.37 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 134787329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).