1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide

C16H18N2O3 — CID 37352833

IUPAC1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide
SMILESN#CC1(C(=O)Nc2ccc3c(c2)OCCCO3)CCCC1
InChIInChI=1S/C16H18N2O3/c17-11-16(6-1-2-7-16)15(19)18-12-4-5-13-14(10-12)21-9-3-8-20-13/h4-5,10H,1-3,6-9H2,(H,18,19)
InChIKeyDYHLEXGTMJOCFD-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.87
Rot. Bonds2

About 1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide

1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide (PubChem CID 37352833) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide
PubChem CID37352833
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide
SMILESN#CC1(C(=O)Nc2ccc3c(c2)OCCCO3)CCCC1
InChIInChI=1S/C16H18N2O3/c17-11-16(6-1-2-7-16)15(19)18-12-4-5-13-14(10-12)21-9-3-8-20-13/h4-5,10H,1-3,6-9H2,(H,18,19)
InChIKeyDYHLEXGTMJOCFD-UHFFFAOYSA-N
XLogP2.87
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 51224356
N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide
CID 61459502
1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 80599421
1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983715
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide
CID 130203555
3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 115173480
1-cyano-N-(4-fluoro-3-methylphenyl)cyclohexane-1-carboxamide
CID 62812690
2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetate
CID 7440488
2-[4-[(1-cyanocyclopentanecarbonyl)amino]-2-fluorophenyl]acetic acid
CID 122109738
1-cyano-N-(4-iodophenyl)cyclobutane-1-carboxamide
CID 78995000
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
1-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxamide
CID 80588839

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide?
The IUPAC name of 1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide (CID 37352833) is 1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide is N#CC1(C(=O)Nc2ccc3c(c2)OCCCO3)CCCC1.
What is the InChIKey of 1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide?
The InChIKey is DYHLEXGTMJOCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c17-11-16(6-1-2-7-16)15(19)18-12-4-5-13-14(10-12)21-9-3-8-20-13/h4-5,10H,1-3,6-9H2,(H,18,19).
What are the key properties of 1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide?
1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide has a molecular weight of 286.33 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 37352833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).