N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C22H19ClN2O3 — CID 55888701

IUPACN-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(c1ccc2c(c1)OCCCO2)N(Cc1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN2O3/c23-17-6-8-19(9-7-17)25(15-18-4-1-2-11-24-18)22(26)16-5-10-20-21(14-16)28-13-3-12-27-20/h1-2,4-11,14H,3,12-13,15H2
InChIKeyZLYWVZFSCLVCHF-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.74
Rot. Bonds4

About N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 55888701) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID55888701
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC NameN-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(c1ccc2c(c1)OCCCO2)N(Cc1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN2O3/c23-17-6-8-19(9-7-17)25(15-18-4-1-2-11-24-18)22(26)16-5-10-20-21(14-16)28-13-3-12-27-20/h1-2,4-11,14H,3,12-13,15H2
InChIKeyZLYWVZFSCLVCHF-UHFFFAOYSA-N
XLogP4.74
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-3-(dimethylsulfamoyl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 55889987
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18582166
4-chloro-N-(2-hydroxyphenyl)-N-(pyridin-2-ylmethyl)benzamide
CID 108755921
N-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 12559708
N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 56825635
N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 55890240
N-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55887508
N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 166407045
(2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-1,4-dioxane-2-carboxamide
CID 94628131
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 41117430
N-(4-chlorophenyl)-2-fluoro-4-methoxy-N-(pyridin-2-ylmethyl)benzamide
CID 55889212
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16939133

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 55888701) is N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(c1ccc2c(c1)OCCCO2)N(Cc1ccccn1)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is ZLYWVZFSCLVCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c23-17-6-8-19(9-7-17)25(15-18-4-1-2-11-24-18)22(26)16-5-10-20-21(14-16)28-13-3-12-27-20/h1-2,4-11,14H,3,12-13,15H2.
What are the key properties of N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 394.86 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 55888701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).