1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone

C24H30N2O2 — CID 92595522

IUPAC1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@H](c3ccccc3)[C@H]3NCCCC[C@H]32)cc1
InChIInChI=1S/C24H30N2O2/c1-28-20-12-10-18(11-13-20)17-23(27)26-16-14-21(19-7-3-2-4-8-19)24-22(26)9-5-6-15-25-24/h2-4,7-8,10-13,21-22,24-25H,5-6,9,14-17H2,1H3/t21-,22-,24-/m1/s1
InChIKeyBMLIIMDJKQMXOD-CQOQZXRMSA-N
MW378.52 g/mol
LogP3.76
Rot. Bonds4

About 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 92595522) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID92595522
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@H](c3ccccc3)[C@H]3NCCCC[C@H]32)cc1
InChIInChI=1S/C24H30N2O2/c1-28-20-12-10-18(11-13-20)17-23(27)26-16-14-21(19-7-3-2-4-8-19)24-22(26)9-5-6-15-25-24/h2-4,7-8,10-13,21-22,24-25H,5-6,9,14-17H2,1H3/t21-,22-,24-/m1/s1
InChIKeyBMLIIMDJKQMXOD-CQOQZXRMSA-N
XLogP3.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one
CID 92585418
2-(4-methoxyphenyl)-1-(2-phenylpiperazin-1-yl)ethanone
CID 110109133
[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone
CID 110137634
1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 129480992
1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 126417250
1-[(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-3-(4-methoxyphenyl)propan-1-one
CID 92595621
2-(4-methoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 176781017
1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone
CID 124799840
2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone
CID 82246398
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752
2-(4-methoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 51095038
1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 92601541

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 92595522) is 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CC[C@H](c3ccccc3)[C@H]3NCCCC[C@H]32)cc1.
What is the InChIKey of 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is BMLIIMDJKQMXOD-CQOQZXRMSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-28-20-12-10-18(11-13-20)17-23(27)26-16-14-21(19-7-3-2-4-8-19)24-22(26)9-5-6-15-25-24/h2-4,7-8,10-13,21-22,24-25H,5-6,9,14-17H2,1H3/t21-,22-,24-/m1/s1.
What are the key properties of 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 378.52 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 92595522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).