7-bromo-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

C16H13BrN2O — CID 627432

IUPAC7-bromo-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C16H13BrN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyFLEQTIDRWGGTRR-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.26
Rot. Bonds1

About 7-bromo-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

7-bromo-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 627432) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 7-bromo-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID627432
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name7-bromo-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C16H13BrN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyFLEQTIDRWGGTRR-UHFFFAOYSA-N
XLogP3.26
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 627432) is 7-bromo-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of 7-bromo-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is FLEQTIDRWGGTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 7-bromo-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
7-bromo-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 329.20 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 627432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).