2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide

C16H20N2O3 — CID 126827942

IUPAC2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide
SMILESO=C1NCCCC1C(=O)NC1CCCOc2ccccc21
InChIInChI=1S/C16H20N2O3/c19-15-12(6-3-9-17-15)16(20)18-13-7-4-10-21-14-8-2-1-5-11(13)14/h1-2,5,8,12-13H,3-4,6-7,9-10H2,(H,17,19)(H,18,20)
InChIKeyWFBHNMOZEJGRNL-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.54
Rot. Bonds2

About 2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide

2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide (PubChem CID 126827942) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide
PubChem CID126827942
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide
SMILESO=C1NCCCC1C(=O)NC1CCCOc2ccccc21
InChIInChI=1S/C16H20N2O3/c19-15-12(6-3-9-17-15)16(20)18-13-7-4-10-21-14-8-2-1-5-11(13)14/h1-2,5,8,12-13H,3-4,6-7,9-10H2,(H,17,19)(H,18,20)
InChIKeyWFBHNMOZEJGRNL-UHFFFAOYSA-N
XLogP1.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)cyclohexanecarboxamide
CID 110471677
6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide
CID 71880749
3-(3,4-dihydro-2H-chromen-4-ylamino)piperidin-2-one
CID 55033102
2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119310383
N-(2-oxoazepan-3-yl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80565291
(2S)-N-(3,4-dihydro-2H-chromen-4-yl)piperidine-2-carboxamide;hydrochloride
CID 119685148
1-methoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-4-carboxamide
CID 126839799
(3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide
CID 95309657
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide
CID 127266589
(2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280877
(2R)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280878

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide?
The IUPAC name of 2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide (CID 126827942) is 2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide.
What is the SMILES notation for 2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide?
The canonical SMILES for 2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide is O=C1NCCCC1C(=O)NC1CCCOc2ccccc21.
What is the InChIKey of 2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide?
The InChIKey is WFBHNMOZEJGRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15-12(6-3-9-17-15)16(20)18-13-7-4-10-21-14-8-2-1-5-11(13)14/h1-2,5,8,12-13H,3-4,6-7,9-10H2,(H,17,19)(H,18,20).
What are the key properties of 2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide?
2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide has a molecular weight of 288.35 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide is sourced from PubChem (CID 126827942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).