5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

C24H20Cl2N2O3 — CID 69288633

IUPAC5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1cccc(OC)c1-c1ccc2c(c1)C(c1ccc(Cl)cc1Cl)=NCC(=O)N2C
InChIInChI=1S/C24H20Cl2N2O3/c1-28-19-10-7-14(23-20(30-2)5-4-6-21(23)31-3)11-17(19)24(27-13-22(28)29)16-9-8-15(25)12-18(16)26/h4-12H,13H2,1-3H3
InChIKeyJUACYXKRAFKWQT-UHFFFAOYSA-N
MW455.34 g/mol
LogP5.49
Rot. Bonds4

About 5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 69288633) has the molecular formula C24H20Cl2N2O3 and a molecular weight of 455.34 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID69288633
Molecular FormulaC24H20Cl2N2O3
Molecular Weight455.34 g/mol
Exact Mass454.09
IUPAC Name5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1cccc(OC)c1-c1ccc2c(c1)C(c1ccc(Cl)cc1Cl)=NCC(=O)N2C
InChIInChI=1S/C24H20Cl2N2O3/c1-28-19-10-7-14(23-20(30-2)5-4-6-21(23)31-3)11-17(19)24(27-13-22(28)29)16-9-8-15(25)12-18(16)26/h4-12H,13H2,1-3H3
InChIKeyJUACYXKRAFKWQT-UHFFFAOYSA-N
XLogP5.49
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.34
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 69288633) is 5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is COc1cccc(OC)c1-c1ccc2c(c1)C(c1ccc(Cl)cc1Cl)=NCC(=O)N2C.
What is the InChIKey of 5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is JUACYXKRAFKWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O3/c1-28-19-10-7-14(23-20(30-2)5-4-6-21(23)31-3)11-17(19)24(27-13-22(28)29)16-9-8-15(25)12-18(16)26/h4-12H,13H2,1-3H3.
What are the key properties of 5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 455.34 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 69288633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).