6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C16H13Cl2NO3 — CID 29195478

IUPAC6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H13Cl2NO3/c17-11-4-1-2-5-13(11)19-16(20)10-8-12(18)15-14(9-10)21-6-3-7-22-15/h1-2,4-5,8-9H,3,6-7H2,(H,19,20)
InChIKeyYLFWOQHISZLNML-UHFFFAOYSA-N
MW338.19 g/mol
LogP4.41
Rot. Bonds2

About 6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 29195478) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is 6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID29195478
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Name6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H13Cl2NO3/c17-11-4-1-2-5-13(11)19-16(20)10-8-12(18)15-14(9-10)21-6-3-7-22-15/h1-2,4-5,8-9H,3,6-7H2,(H,19,20)
InChIKeyYLFWOQHISZLNML-UHFFFAOYSA-N
XLogP4.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55387685
N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9192448
6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 78811827
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
5-chloro-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17436108
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
5-chloro-N-(2-propoxyphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 30236034
6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46672343
6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668576
6-chloro-N-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27365355
5-chloro-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55888566
6-chloro-N-(3-methoxy-1,2-thiazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 136558746

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 29195478) is 6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is O=C(Nc1ccccc1Cl)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is YLFWOQHISZLNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c17-11-4-1-2-5-13(11)19-16(20)10-8-12(18)15-14(9-10)21-6-3-7-22-15/h1-2,4-5,8-9H,3,6-7H2,(H,19,20).
What are the key properties of 6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 338.19 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 29195478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).