7-bromo-5-(2-chlorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one

C15H12BrClN2O — CID 2857619

IUPAC7-bromo-5-(2-chlorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
SMILESO=C1CNC(c2ccccc2Cl)c2cc(Br)ccc2N1
InChIInChI=1S/C15H12BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7,15,18H,8H2,(H,19,20)
InChIKeyDGRUSQDROUHISB-UHFFFAOYSA-N
MW351.63 g/mol
LogP3.73
Rot. Bonds1

About 7-bromo-5-(2-chlorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one

7-bromo-5-(2-chlorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one (PubChem CID 2857619) has the molecular formula C15H12BrClN2O and a molecular weight of 351.63 g/mol. Its IUPAC name is 7-bromo-5-(2-chlorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-(2-chlorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
PubChem CID2857619
Molecular FormulaC15H12BrClN2O
Molecular Weight351.63 g/mol
Exact Mass349.98
IUPAC Name7-bromo-5-(2-chlorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
SMILESO=C1CNC(c2ccccc2Cl)c2cc(Br)ccc2N1
InChIInChI=1S/C15H12BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7,15,18H,8H2,(H,19,20)
InChIKeyDGRUSQDROUHISB-UHFFFAOYSA-N
XLogP3.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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7-bromo-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
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CID 122635767
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4-acetyl-7-bromo-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
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7-Bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 629437
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7-bromo-5-phenyl-4-propyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 122635762

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(2-chlorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-(2-chlorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one (CID 2857619) is 7-bromo-5-(2-chlorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-(2-chlorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-(2-chlorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one is O=C1CNC(c2ccccc2Cl)c2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-5-(2-chlorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The InChIKey is DGRUSQDROUHISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7,15,18H,8H2,(H,19,20).
What are the key properties of 7-bromo-5-(2-chlorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
7-bromo-5-(2-chlorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one has a molecular weight of 351.63 g/mol, XLogP of 3.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(2-chlorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2857619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).