7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

C16H12Cl2N2O — CID 1688

IUPAC7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3
InChIKeyPUMYFTJOWAJIKF-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.81
Rot. Bonds1

About 7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 1688) has the molecular formula C16H12Cl2N2O and a molecular weight of 319.19 g/mol. Its IUPAC name is 7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID1688
Molecular FormulaC16H12Cl2N2O
Molecular Weight319.19 g/mol
Exact Mass318.03
IUPAC Name7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3
InChIKeyPUMYFTJOWAJIKF-UHFFFAOYSA-N
XLogP3.81
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 1688) is 7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is PUMYFTJOWAJIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3.
What are the key properties of 7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 319.19 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 1688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).