7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide

C19H27N3O2 — CID 74505833

IUPAC7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
SMILESCCNC(=O)N1CCC2CC(=O)N(Cc3ccccc3)CCC2C1
InChIInChI=1S/C19H27N3O2/c1-2-20-19(24)22-11-8-16-12-18(23)21(10-9-17(16)14-22)13-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3,(H,20,24)
InChIKeyHKCZQKMYNZOCHQ-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.48
Rot. Bonds3

About 7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide

7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide (PubChem CID 74505833) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide.

Molecular Properties

Compound Name7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
PubChem CID74505833
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
SMILESCCNC(=O)N1CCC2CC(=O)N(Cc3ccccc3)CCC2C1
InChIInChI=1S/C19H27N3O2/c1-2-20-19(24)22-11-8-16-12-18(23)21(10-9-17(16)14-22)13-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3,(H,20,24)
InChIKeyHKCZQKMYNZOCHQ-UHFFFAOYSA-N
XLogP2.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
CID 74505894
(4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one
CID 10490446
(4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 163143178
(3R)-4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 95557958
4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 56878549
(4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 162996892
(4S)-1-benzyl-4-propan-2-ylpiperidin-2-one
CID 171430314
1-benzyl-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561502
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
ethyl 1-[(1-benzyl-5-oxopyrrolidin-3-yl)carbamoyl]piperidine-4-carboxylate
CID 108876410
(1S,5S)-6-benzyl-N-ethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133122401
1-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-3-(1-methylpiperidin-4-yl)urea
CID 95598501

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The IUPAC name of 7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide (CID 74505833) is 7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide.
What is the SMILES notation for 7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The canonical SMILES for 7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide is CCNC(=O)N1CCC2CC(=O)N(Cc3ccccc3)CCC2C1.
What is the InChIKey of 7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The InChIKey is HKCZQKMYNZOCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-2-20-19(24)22-11-8-16-12-18(23)21(10-9-17(16)14-22)13-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3,(H,20,24).
What are the key properties of 7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide has a molecular weight of 329.44 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide is sourced from PubChem (CID 74505833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).