(3R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxopiperidine-3-carboxamide

C17H22N2O4 — CID 94170822

IUPAC(3R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxopiperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCC(=O)NC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H22N2O4/c1-11(19-17(21)13-4-6-16(20)18-10-13)12-3-5-14-15(9-12)23-8-2-7-22-14/h3,5,9,11,13H,2,4,6-8,10H2,1H3,(H,18,20)(H,19,21)/t11-,13+/m0/s1
InChIKeyQJNJOPUEIOYITH-WCQYABFASA-N
MW318.37 g/mol
LogP1.55
Rot. Bonds3

About (3R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxopiperidine-3-carboxamide

(3R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxopiperidine-3-carboxamide (PubChem CID 94170822) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxopiperidine-3-carboxamide
PubChem CID94170822
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(3R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxopiperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCC(=O)NC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H22N2O4/c1-11(19-17(21)13-4-6-16(20)18-10-13)12-3-5-14-15(9-12)23-8-2-7-22-14/h3,5,9,11,13H,2,4,6-8,10H2,1H3,(H,18,20)(H,19,21)/t11-,13+/m0/s1
InChIKeyQJNJOPUEIOYITH-WCQYABFASA-N
XLogP1.55
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119270831
6-oxo-N-(1-pyridin-4-ylethyl)piperidine-3-carboxamide
CID 71652098
5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]piperidin-2-one
CID 63662418
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 39495813
(3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide
CID 39495072
(3R)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide
CID 39495070
3-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119688683
5-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 78981922
N-[1-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 78981822
4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672858
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclopentane-1-carboxamide
CID 64824329
(3R)-6-oxo-N-[(1S)-1-thiophen-2-ylethyl]piperidine-3-carboxamide
CID 94154276

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxopiperidine-3-carboxamide (CID 94170822) is (3R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxopiperidine-3-carboxamide is C[C@H](NC(=O)[C@@H]1CCC(=O)NC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (3R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is QJNJOPUEIOYITH-WCQYABFASA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(19-17(21)13-4-6-16(20)18-10-13)12-3-5-14-15(9-12)23-8-2-7-22-14/h3,5,9,11,13H,2,4,6-8,10H2,1H3,(H,18,20)(H,19,21)/t11-,13+/m0/s1.
What are the key properties of (3R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxopiperidine-3-carboxamide?
(3R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 94170822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).