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

C23H20ClNO3 — CID 9192448

IUPACN-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(Nc1ccccc1Cc1ccccc1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C23H20ClNO3/c24-19-14-18(15-21-22(19)28-12-6-11-27-21)23(26)25-20-10-5-4-9-17(20)13-16-7-2-1-3-8-16/h1-5,7-10,14-15H,6,11-13H2,(H,25,26)
InChIKeyOGSVZGMVHFSJSD-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.34
Rot. Bonds4

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

N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 9192448) has the molecular formula C23H20ClNO3 and a molecular weight of 393.87 g/mol. Its IUPAC name is N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound NameN-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID9192448
Molecular FormulaC23H20ClNO3
Molecular Weight393.87 g/mol
Exact Mass393.11
IUPAC NameN-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(Nc1ccccc1Cc1ccccc1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C23H20ClNO3/c24-19-14-18(15-21-22(19)28-12-6-11-27-21)23(26)25-20-10-5-4-9-17(20)13-16-7-2-1-3-8-16/h1-5,7-10,14-15H,6,11-13H2,(H,25,26)
InChIKeyOGSVZGMVHFSJSD-UHFFFAOYSA-N
XLogP5.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55387685
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]-3-phenylpropanoic acid
CID 167956913
5-chloro-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17436108
6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 78811827
6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 32603914
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
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
6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55509458

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 9192448) is N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is O=C(Nc1ccccc1Cc1ccccc1)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is OGSVZGMVHFSJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO3/c24-19-14-18(15-21-22(19)28-12-6-11-27-21)23(26)25-20-10-5-4-9-17(20)13-16-7-2-1-3-8-16/h1-5,7-10,14-15H,6,11-13H2,(H,25,26).
What are the key properties of N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 393.87 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 9192448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).