(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

C27H34N2O5 — CID 26742543

IUPAC(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
SMILESCOc1cccc(CCN2CC[C@H]3CN(C(=O)COc4ccccc4)CC[C@H]3CC2=O)c1OC
InChIInChI=1S/C27H34N2O5/c1-32-24-10-6-7-20(27(24)33-2)11-14-28-15-13-22-18-29(16-12-21(22)17-25(28)30)26(31)19-34-23-8-4-3-5-9-23/h3-10,21-22H,11-19H2,1-2H3/t21-,22-/m0/s1
InChIKeyTUSSQMKFIYBBGY-VXKWHMMOSA-N
MW466.58 g/mol
LogP3.41
Rot. Bonds8

About (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

(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 (PubChem CID 26742543) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26742543
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name(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
SMILESCOc1cccc(CCN2CC[C@H]3CN(C(=O)COc4ccccc4)CC[C@H]3CC2=O)c1OC
InChIInChI=1S/C27H34N2O5/c1-32-24-10-6-7-20(27(24)33-2)11-14-28-15-13-22-18-29(16-12-21(22)17-25(28)30)26(31)19-34-23-8-4-3-5-9-23/h3-10,21-22H,11-19H2,1-2H3/t21-,22-/m0/s1
InChIKeyTUSSQMKFIYBBGY-VXKWHMMOSA-N
XLogP3.41
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid
CID 26742561
(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
CID 26742556
(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742562
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,9aS)-2-(2-phenoxyacetyl)-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 163175410
1-[2-(2-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22683743
2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 159728482
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
(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
1-(2-methoxyethyl)-4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 110346317
1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-phenoxyethanone
CID 98782089
2-(2,3-dimethoxyphenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39404473

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(CCN2CC[C@H]3CN(C(=O)COc4ccccc4)CC[C@H]3CC2=O)c1OC.
What is the InChIKey of (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?
The InChIKey is TUSSQMKFIYBBGY-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-32-24-10-6-7-20(27(24)33-2)11-14-28-15-13-22-18-29(16-12-21(22)17-25(28)30)26(31)19-34-23-8-4-3-5-9-23/h3-10,21-22H,11-19H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 466.58 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 26742543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).