N-[(1-benzylazepan-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide

C25H31N3O2 — CID 166214974

IUPACN-[(1-benzylazepan-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
SMILESO=C1CCCc2cc(C(=O)NCC3CCCCN(Cc4ccccc4)C3)ccc2N1
InChIInChI=1S/C25H31N3O2/c29-24-11-6-10-21-15-22(12-13-23(21)27-24)25(30)26-16-20-9-4-5-14-28(18-20)17-19-7-2-1-3-8-19/h1-3,7-8,12-13,15,20H,4-6,9-11,14,16-18H2,(H,26,30)(H,27,29)
InChIKeyJNHCLDVBSLXQPS-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.99
Rot. Bonds5

About N-[(1-benzylazepan-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide

N-[(1-benzylazepan-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide (PubChem CID 166214974) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[(1-benzylazepan-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylazepan-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
PubChem CID166214974
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-[(1-benzylazepan-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
SMILESO=C1CCCc2cc(C(=O)NCC3CCCCN(Cc4ccccc4)C3)ccc2N1
InChIInChI=1S/C25H31N3O2/c29-24-11-6-10-21-15-22(12-13-23(21)27-24)25(30)26-16-20-9-4-5-14-28(18-20)17-19-7-2-1-3-8-19/h1-3,7-8,12-13,15,20H,4-6,9-11,14,16-18H2,(H,26,30)(H,27,29)
InChIKeyJNHCLDVBSLXQPS-UHFFFAOYSA-N
XLogP3.99
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1-benzylazepan-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide with MolForge

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Related Compounds

N-[(4-benzylcyclohexyl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 58923659
N-[[(3S)-1-benzylpiperidin-3-yl]methyl]pyridine-4-carboxamide
CID 94779099
N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 97314958
methyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 108797803
7-[2-(4-benzylpiperidin-1-yl)acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 21465114
7-[2-[(3S)-3-benzylpiperidin-1-yl]-1-hydroxyethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;dihydrochloride
CID 142663341
N-cyclopentyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 39896851
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
3-amino-N-[(1-benzylpiperidin-3-yl)methyl]pyrazine-2-carboxamide
CID 71936440
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
N-[3-(azepan-1-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 86911974
N-(3-hydroxypropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108797707

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylazepan-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The IUPAC name of N-[(1-benzylazepan-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide (CID 166214974) is N-[(1-benzylazepan-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide.
What is the SMILES notation for N-[(1-benzylazepan-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The canonical SMILES for N-[(1-benzylazepan-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide is O=C1CCCc2cc(C(=O)NCC3CCCCN(Cc4ccccc4)C3)ccc2N1.
What is the InChIKey of N-[(1-benzylazepan-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The InChIKey is JNHCLDVBSLXQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c29-24-11-6-10-21-15-22(12-13-23(21)27-24)25(30)26-16-20-9-4-5-14-28(18-20)17-19-7-2-1-3-8-19/h1-3,7-8,12-13,15,20H,4-6,9-11,14,16-18H2,(H,26,30)(H,27,29).
What are the key properties of N-[(1-benzylazepan-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
N-[(1-benzylazepan-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylazepan-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide is sourced from PubChem (CID 166214974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).