(4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

C24H28N2O3 — CID 26742689

IUPAC(4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCOc1ccc(CC(=O)N2CC[C@H]3CC(=O)N(c4ccccc4)CC[C@H]3C2)cc1
InChIInChI=1S/C24H28N2O3/c1-29-22-9-7-18(8-10-22)15-23(27)25-13-11-19-16-24(28)26(14-12-20(19)17-25)21-5-3-2-4-6-21/h2-10,19-20H,11-17H2,1H3/t19-,20-/m0/s1
InChIKeyDUXNQSVHJOPGJW-PMACEKPBSA-N
MW392.50 g/mol
LogP3.53
Rot. Bonds4

About (4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

(4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (PubChem CID 26742689) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name(4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
PubChem CID26742689
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCOc1ccc(CC(=O)N2CC[C@H]3CC(=O)N(c4ccccc4)CC[C@H]3C2)cc1
InChIInChI=1S/C24H28N2O3/c1-29-22-9-7-18(8-10-22)15-23(27)25-13-11-19-16-24(28)26(14-12-20(19)17-25)21-5-3-2-4-6-21/h2-10,19-20H,11-17H2,1H3/t19-,20-/m0/s1
InChIKeyDUXNQSVHJOPGJW-PMACEKPBSA-N
XLogP3.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one with MolForge

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Related Compounds

(4aS,9aR)-2-[(4-methoxyphenyl)methyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742684
4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one
CID 110867159
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760
2-(4-methoxyphenyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
CID 7546938
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
2-(4-methoxyphenyl)-N-[1-(2-phenylacetyl)piperidin-4-yl]acetamide
CID 108549864
2-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 668771
(4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 29132030
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methoxyphenyl)ethanone
CID 66213547
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119483951
N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43971002
2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 113083190

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The IUPAC name of (4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (CID 26742689) is (4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.
What is the SMILES notation for (4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The canonical SMILES for (4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is COc1ccc(CC(=O)N2CC[C@H]3CC(=O)N(c4ccccc4)CC[C@H]3C2)cc1.
What is the InChIKey of (4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The InChIKey is DUXNQSVHJOPGJW-PMACEKPBSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-29-22-9-7-18(8-10-22)15-23(27)25-13-11-19-16-24(28)26(14-12-20(19)17-25)21-5-3-2-4-6-21/h2-10,19-20H,11-17H2,1H3/t19-,20-/m0/s1.
What are the key properties of (4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
(4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one has a molecular weight of 392.50 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 26742689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).