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

C16H13Cl2N3O — CID 22312322

IUPAC3-amino-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(N)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C16H13Cl2N3O/c1-21-13-7-6-9(17)8-11(13)14(20-15(19)16(21)22)10-4-2-3-5-12(10)18/h2-8,15H,19H2,1H3
InChIKeyVEDQVBVXZOZLBT-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.09
Rot. Bonds1

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

3-amino-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 22312322) has the molecular formula C16H13Cl2N3O and a molecular weight of 334.21 g/mol. Its IUPAC name is 3-amino-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID22312322
Molecular FormulaC16H13Cl2N3O
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name3-amino-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(N)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C16H13Cl2N3O/c1-21-13-7-6-9(17)8-11(13)14(20-15(19)16(21)22)10-4-2-3-5-12(10)18/h2-8,15H,19H2,1H3
InChIKeyVEDQVBVXZOZLBT-UHFFFAOYSA-N
XLogP3.09
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 22312322) is 3-amino-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(N)N=C(c2ccccc2Cl)c2cc(Cl)ccc21.
What is the InChIKey of 3-amino-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is VEDQVBVXZOZLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O/c1-21-13-7-6-9(17)8-11(13)14(20-15(19)16(21)22)10-4-2-3-5-12(10)18/h2-8,15H,19H2,1H3.
What are the key properties of 3-amino-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
3-amino-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 334.21 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 22312322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).