(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

C24H31N3O5 — CID 26742562

IUPAC(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
SMILESCOc1cccc(CCN2CC[C@H]3CN(C(=O)c4cc(C)on4)CC[C@H]3CC2=O)c1OC
InChIInChI=1S/C24H31N3O5/c1-16-13-20(25-32-16)24(29)27-12-8-18-14-22(28)26(11-9-19(18)15-27)10-7-17-5-4-6-21(30-2)23(17)31-3/h4-6,13,18-19H,7-12,14-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyNPPAKQTXNNUGNA-OALUTQOASA-N
MW441.53 g/mol
LogP2.94
Rot. Bonds6

About (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

(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 (PubChem CID 26742562) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26742562
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name(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
SMILESCOc1cccc(CCN2CC[C@H]3CN(C(=O)c4cc(C)on4)CC[C@H]3CC2=O)c1OC
InChIInChI=1S/C24H31N3O5/c1-16-13-20(25-32-16)24(29)27-12-8-18-14-22(28)26(11-9-19(18)15-27)10-7-17-5-4-6-21(30-2)23(17)31-3/h4-6,13,18-19H,7-12,14-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyNPPAKQTXNNUGNA-OALUTQOASA-N
XLogP2.94
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 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-(2-phenoxyacetyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742543
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129366335
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 70755395
4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168507526
[(3aR,8aR)-2-[2-(4-methoxyphenyl)ethyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97441046
N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 108563814
(3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138380797
(2-methoxyphenyl)-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 110328432
1-[2-(2-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22683743
(4-methoxy-3,5-dimethylphenyl)-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methanone
CID 24793854

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(CCN2CC[C@H]3CN(C(=O)c4cc(C)on4)CC[C@H]3CC2=O)c1OC.
What is the InChIKey of (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?
The InChIKey is NPPAKQTXNNUGNA-OALUTQOASA-N. The full InChI is InChI=1S/C24H31N3O5/c1-16-13-20(25-32-16)24(29)27-12-8-18-14-22(28)26(11-9-19(18)15-27)10-7-17-5-4-6-21(30-2)23(17)31-3/h4-6,13,18-19H,7-12,14-15H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 441.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 26742562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).