1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide

C21H27N3O3 — CID 126462596

IUPAC1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(Cc2ccc3c(c2)CN(Cc2ccco2)CCO3)C1
InChIInChI=1S/C21H27N3O3/c22-21(25)17-3-1-7-23(13-17)12-16-5-6-20-18(11-16)14-24(8-10-27-20)15-19-4-2-9-26-19/h2,4-6,9,11,17H,1,3,7-8,10,12-15H2,(H2,22,25)
InChIKeyRQZKVEYLTSIUMK-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.37
Rot. Bonds5

About 1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide

1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide (PubChem CID 126462596) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
PubChem CID126462596
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(Cc2ccc3c(c2)CN(Cc2ccco2)CCO3)C1
InChIInChI=1S/C21H27N3O3/c22-21(25)17-3-1-7-23(13-17)12-16-5-6-20-18(11-16)14-24(8-10-27-20)15-19-4-2-9-26-19/h2,4-6,9,11,17H,1,3,7-8,10,12-15H2,(H2,22,25)
InChIKeyRQZKVEYLTSIUMK-UHFFFAOYSA-N
XLogP2.37
TPSA71.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 45166002
1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 118754201
1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 45185768
(3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 42321691
[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethanone
CID 131945300
1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 6456279
1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
CID 45182805
(3R)-1-[[4-[(2,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
CID 42169418
1-[[4-[(2,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
CID 45177213
(3S)-N,N-diethyl-1-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 764291
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid
CID 65054433
1-[(3,4-dimethylphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 66770442

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide (CID 126462596) is 1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide is NC(=O)C1CCCN(Cc2ccc3c(c2)CN(Cc2ccco2)CCO3)C1.
What is the InChIKey of 1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
The InChIKey is RQZKVEYLTSIUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c22-21(25)17-3-1-7-23(13-17)12-16-5-6-20-18(11-16)14-24(8-10-27-20)15-19-4-2-9-26-19/h2,4-6,9,11,17H,1,3,7-8,10,12-15H2,(H2,22,25).
What are the key properties of 1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 126462596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).