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

C18H16ClN3O3 — CID 51205051

IUPACN-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H16ClN3O3/c19-12-8-11(9-15-17(12)25-7-3-6-24-15)18(23)20-10-16-21-13-4-1-2-5-14(13)22-16/h1-2,4-5,8-9H,3,6-7,10H2,(H,20,23)(H,21,22)
InChIKeyRPOKXQVAUISOKK-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.31
Rot. Bonds3

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

N-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 51205051) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID51205051
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H16ClN3O3/c19-12-8-11(9-15-17(12)25-7-3-6-24-15)18(23)20-10-16-21-13-4-1-2-5-14(13)22-16/h1-2,4-5,8-9H,3,6-7,10H2,(H,20,23)(H,21,22)
InChIKeyRPOKXQVAUISOKK-UHFFFAOYSA-N
XLogP3.31
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18105110
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 32603914
N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 31101372
N-(1H-benzimidazol-2-ylmethyl)-3,5-dibromobenzamide
CID 103908650
N-(1H-benzimidazol-2-ylmethyl)-2-chloro-4,5-difluorobenzamide
CID 78769893
N-(1H-benzimidazol-2-ylmethyl)-3-morpholin-4-ylbenzamide
CID 117088058
6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27170982
6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 71883745
6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18105129
N-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 78802016

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 51205051) is N-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is O=C(NCc1nc2ccccc2[nH]1)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is RPOKXQVAUISOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c19-12-8-11(9-15-17(12)25-7-3-6-24-15)18(23)20-10-16-21-13-4-1-2-5-14(13)22-16/h1-2,4-5,8-9H,3,6-7,10H2,(H,20,23)(H,21,22).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 357.80 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 51205051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).