7-chloro-3-[(2-chloro-4-methylphenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one

C26H22Cl2N4O2 — CID 90045834

IUPAC7-chloro-3-[(2-chloro-4-methylphenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one
SMILESCc1ccc(CC2N=C(c3ccc4[nH]c(=O)n(C)c4c3)c3cc(Cl)ccc3N(C)C2=O)c(Cl)c1
InChIInChI=1S/C26H22Cl2N4O2/c1-14-4-5-15(19(28)10-14)11-21-25(33)31(2)22-9-7-17(27)13-18(22)24(29-21)16-6-8-20-23(12-16)32(3)26(34)30-20/h4-10,12-13,21H,11H2,1-3H3,(H,30,34)
InChIKeyKOVFIUFORJXBIC-UHFFFAOYSA-N
MW493.39 g/mol
LogP4.91
Rot. Bonds3

About 7-chloro-3-[(2-chloro-4-methylphenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one

7-chloro-3-[(2-chloro-4-methylphenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one (PubChem CID 90045834) has the molecular formula C26H22Cl2N4O2 and a molecular weight of 493.39 g/mol. Its IUPAC name is 7-chloro-3-[(2-chloro-4-methylphenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-[(2-chloro-4-methylphenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one
PubChem CID90045834
Molecular FormulaC26H22Cl2N4O2
Molecular Weight493.39 g/mol
Exact Mass492.11
IUPAC Name7-chloro-3-[(2-chloro-4-methylphenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one
SMILESCc1ccc(CC2N=C(c3ccc4[nH]c(=O)n(C)c4c3)c3cc(Cl)ccc3N(C)C2=O)c(Cl)c1
InChIInChI=1S/C26H22Cl2N4O2/c1-14-4-5-15(19(28)10-14)11-21-25(33)31(2)22-9-7-17(27)13-18(22)24(29-21)16-6-8-20-23(12-16)32(3)26(34)30-20/h4-10,12-13,21H,11H2,1-3H3,(H,30,34)
InChIKeyKOVFIUFORJXBIC-UHFFFAOYSA-N
XLogP4.91
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(2-chloro-4-methylphenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-[(2-chloro-4-methylphenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one (CID 90045834) is 7-chloro-3-[(2-chloro-4-methylphenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-[(2-chloro-4-methylphenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-[(2-chloro-4-methylphenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one is Cc1ccc(CC2N=C(c3ccc4[nH]c(=O)n(C)c4c3)c3cc(Cl)ccc3N(C)C2=O)c(Cl)c1.
What is the InChIKey of 7-chloro-3-[(2-chloro-4-methylphenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is KOVFIUFORJXBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O2/c1-14-4-5-15(19(28)10-14)11-21-25(33)31(2)22-9-7-17(27)13-18(22)24(29-21)16-6-8-20-23(12-16)32(3)26(34)30-20/h4-10,12-13,21H,11H2,1-3H3,(H,30,34).
What are the key properties of 7-chloro-3-[(2-chloro-4-methylphenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one?
7-chloro-3-[(2-chloro-4-methylphenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 493.39 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(2-chloro-4-methylphenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 90045834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).