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

C21H29N3O4 — CID 162803731

IUPACN-[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
SMILESCC(=O)NCCN1CC[C@@H]2CN(C(=O)COc3ccccc3)CC[C@H]2CC1=O
InChIInChI=1S/C21H29N3O4/c1-16(25)22-9-12-23-10-8-18-14-24(11-7-17(18)13-20(23)26)21(27)15-28-19-5-3-2-4-6-19/h2-6,17-18H,7-15H2,1H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyYMKLBHGVCGFSGL-ZWKOTPCHSA-N
MW387.48 g/mol
LogP1.29
Rot. Bonds6

About 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

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 (PubChem CID 162803731) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID162803731
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC NameN-[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
SMILESCC(=O)NCCN1CC[C@@H]2CN(C(=O)COc3ccccc3)CC[C@H]2CC1=O
InChIInChI=1S/C21H29N3O4/c1-16(25)22-9-12-23-10-8-18-14-24(11-7-17(18)13-20(23)26)21(27)15-28-19-5-3-2-4-6-19/h2-6,17-18H,7-15H2,1H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyYMKLBHGVCGFSGL-ZWKOTPCHSA-N
XLogP1.29
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(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,9aS)-2-(2-phenoxyacetyl)-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 163175410
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
N-(4-acetamidophenyl)-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55631454
1-(2-methoxyethyl)-4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 110346317
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
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
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone
CID 124831033
N-(3-methoxypropyl)-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 113003301
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(3-nitrophenoxy)ethanone
CID 8586931
N-[2-oxo-2-[[(3R)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]amino]ethyl]cyclopentanecarboxamide
CID 100747142

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NCCN1CC[C@@H]2CN(C(=O)COc3ccccc3)CC[C@H]2CC1=O.
What is the InChIKey of 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?
The InChIKey is YMKLBHGVCGFSGL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-16(25)22-9-12-23-10-8-18-14-24(11-7-17(18)13-20(23)26)21(27)15-28-19-5-3-2-4-6-19/h2-6,17-18H,7-15H2,1H3,(H,22,25)/t17-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 387.48 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162803731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).