N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide

C19H17ClN4O3 — CID 9292314

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C19H17ClN4O3/c20-16-8-13(9-17-18(16)27-7-1-6-26-17)10-22-19(25)14-2-4-15(5-3-14)24-12-21-11-23-24/h2-5,8-9,11-12H,1,6-7,10H2,(H,22,25)
InChIKeyRQZKLQLYDWGYGI-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.01
Rot. Bonds4

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 9292314) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID9292314
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C19H17ClN4O3/c20-16-8-13(9-17-18(16)27-7-1-6-26-17)10-22-19(25)14-2-4-15(5-3-14)24-12-21-11-23-24/h2-5,8-9,11-12H,1,6-7,10H2,(H,22,25)
InChIKeyRQZKLQLYDWGYGI-UHFFFAOYSA-N
XLogP3.01
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 9405597
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide
CID 55773493
4-(5-amino-3-methylpyrazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]benzamide
CID 46974323
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24615849
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 51278851
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide
CID 36937486
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 41262449
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-4-nitrobenzamide
CID 9048851
3-chloro-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]benzamide
CID 78867495
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(diethylsulfamoyl)benzamide
CID 31739195
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55795528

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide (CID 9292314) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide is O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc(-n2cncn2)cc1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is RQZKLQLYDWGYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c20-16-8-13(9-17-18(16)27-7-1-6-26-17)10-22-19(25)14-2-4-15(5-3-14)24-12-21-11-23-24/h2-5,8-9,11-12H,1,6-7,10H2,(H,22,25).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 384.82 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 9292314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).