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

C16H13BrN2O2 — CID 628885

IUPAC7-bromo-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(O)N=C(c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C16H13BrN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
InChIKeyORDWQPNPIKVQSS-UHFFFAOYSA-N
MW345.20 g/mol
LogP2.58
Rot. Bonds1

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

7-bromo-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 628885) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 7-bromo-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID628885
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name7-bromo-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(O)N=C(c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C16H13BrN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
InChIKeyORDWQPNPIKVQSS-UHFFFAOYSA-N
XLogP2.58
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 628885) is 7-bromo-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of 7-bromo-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is ORDWQPNPIKVQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3.
What are the key properties of 7-bromo-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
7-bromo-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 345.20 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 628885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).