N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C13H14N2O3 — CID 95253898

IUPACN-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESC[C@@H](C#N)NC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H14N2O3/c1-9(8-14)15-13(16)10-3-4-11-12(7-10)18-6-2-5-17-11/h3-4,7,9H,2,5-6H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyUCLMSJRHZMEOKB-VIFPVBQESA-N
MW246.27 g/mol
LogP1.49
Rot. Bonds2

About N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 95253898) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID95253898
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESC[C@@H](C#N)NC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H14N2O3/c1-9(8-14)15-13(16)10-3-4-11-12(7-10)18-6-2-5-17-11/h3-4,7,9H,2,5-6H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyUCLMSJRHZMEOKB-VIFPVBQESA-N
XLogP1.49
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 95253899
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
CID 61342767
N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 93033648
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate
CID 71902431
4-cyano-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 7671678
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 7175692
N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27233135
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 113257882
N-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 95573285
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 95253898) is N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is C[C@@H](C#N)NC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is UCLMSJRHZMEOKB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9(8-14)15-13(16)10-3-4-11-12(7-10)18-6-2-5-17-11/h3-4,7,9H,2,5-6H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 246.27 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 95253898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).