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

C23H26N2O3 — CID 163175410

IUPAC(4aS,9aS)-2-(2-phenoxyacetyl)-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESO=C(COc1ccccc1)N1CC[C@H]2CC(=O)N(c3ccccc3)CC[C@@H]2C1
InChIInChI=1S/C23H26N2O3/c26-22-15-18-11-13-24(23(27)17-28-21-9-5-2-6-10-21)16-19(18)12-14-25(22)20-7-3-1-4-8-20/h1-10,18-19H,11-17H2/t18-,19+/m0/s1
InChIKeyXATVPSOYFDXKCB-RBUKOAKNSA-N
MW378.47 g/mol
LogP3.36
Rot. Bonds4

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

(4aS,9aS)-2-(2-phenoxyacetyl)-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (PubChem CID 163175410) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (4aS,9aS)-2-(2-phenoxyacetyl)-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name(4aS,9aS)-2-(2-phenoxyacetyl)-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
PubChem CID163175410
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(4aS,9aS)-2-(2-phenoxyacetyl)-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESO=C(COc1ccccc1)N1CC[C@H]2CC(=O)N(c3ccccc3)CC[C@@H]2C1
InChIInChI=1S/C23H26N2O3/c26-22-15-18-11-13-24(23(27)17-28-21-9-5-2-6-10-21)16-19(18)12-14-25(22)20-7-3-1-4-8-20/h1-10,18-19H,11-17H2/t18-,19+/m0/s1
InChIKeyXATVPSOYFDXKCB-RBUKOAKNSA-N
XLogP3.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,9aS)-2-(2-phenoxyacetyl)-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-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742689
N-[2-[(4aS,9aS)-6-oxo-2-(2-phenoxyacetyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-7-yl]ethyl]acetamide
CID 162803731
(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-2-(2-phenoxyacetyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742543
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone
CID 61102892
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[4-[2-[(3S,4S)-3-methyl-4-phenylpiperidin-1-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one
CID 99811441
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
4-[2-(4-chlorophenoxy)acetyl]-1-phenylpiperazin-2-one
CID 70710000
1-(3-aminopiperidin-1-yl)-2-phenoxyethanone;hydrochloride
CID 119377679
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-2-(2-phenoxyacetyl)-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The IUPAC name of (4aS,9aS)-2-(2-phenoxyacetyl)-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (CID 163175410) is (4aS,9aS)-2-(2-phenoxyacetyl)-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.
What is the SMILES notation for (4aS,9aS)-2-(2-phenoxyacetyl)-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The canonical SMILES for (4aS,9aS)-2-(2-phenoxyacetyl)-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is O=C(COc1ccccc1)N1CC[C@H]2CC(=O)N(c3ccccc3)CC[C@@H]2C1.
What is the InChIKey of (4aS,9aS)-2-(2-phenoxyacetyl)-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The InChIKey is XATVPSOYFDXKCB-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-22-15-18-11-13-24(23(27)17-28-21-9-5-2-6-10-21)16-19(18)12-14-25(22)20-7-3-1-4-8-20/h1-10,18-19H,11-17H2/t18-,19+/m0/s1.
What are the key properties of (4aS,9aS)-2-(2-phenoxyacetyl)-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
(4aS,9aS)-2-(2-phenoxyacetyl)-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one has a molecular weight of 378.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-2-(2-phenoxyacetyl)-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 163175410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).