N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide

C20H20ClN3O4 — CID 16602077

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
SMILESCn1c(=O)n(CCC(=O)Nc2cc3c(cc2Cl)OCCCO3)c2ccccc21
InChIInChI=1S/C20H20ClN3O4/c1-23-15-5-2-3-6-16(15)24(20(23)26)8-7-19(25)22-14-12-18-17(11-13(14)21)27-9-4-10-28-18/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,22,25)
InChIKeyQRIVNQZUHFGDKI-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.18
Rot. Bonds4

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide (PubChem CID 16602077) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
PubChem CID16602077
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
SMILESCn1c(=O)n(CCC(=O)Nc2cc3c(cc2Cl)OCCCO3)c2ccccc21
InChIInChI=1S/C20H20ClN3O4/c1-23-15-5-2-3-6-16(15)24(20(23)26)8-7-19(25)22-14-12-18-17(11-13(14)21)27-9-4-10-28-18/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,22,25)
InChIKeyQRIVNQZUHFGDKI-UHFFFAOYSA-N
XLogP3.18
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide
CID 17400861
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methylindol-1-yl)acetamide
CID 34276921
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-oxocinnolin-1-yl)propanamide
CID 51278884
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 16591022
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 41163844
N-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 18225583
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 16591097
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methoxyphenyl)acetamide
CID 17413257
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 16591562
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide
CID 38976932
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41471870
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55520478

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide (CID 16602077) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide is Cn1c(=O)n(CCC(=O)Nc2cc3c(cc2Cl)OCCCO3)c2ccccc21.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
The InChIKey is QRIVNQZUHFGDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-23-15-5-2-3-6-16(15)24(20(23)26)8-7-19(25)22-14-12-18-17(11-13(14)21)27-9-4-10-28-18/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,22,25).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide has a molecular weight of 401.85 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide is sourced from PubChem (CID 16602077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).