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

C15H13BrN2O — CID 2769705

IUPAC7-bromo-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
SMILESO=C1CNC(c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C15H13BrN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8,15,17H,9H2,(H,18,19)
InChIKeyOHKBVRBTRGJEMT-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.08
Rot. Bonds1

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

7-bromo-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one (PubChem CID 2769705) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 7-bromo-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
PubChem CID2769705
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name7-bromo-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
SMILESO=C1CNC(c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C15H13BrN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8,15,17H,9H2,(H,18,19)
InChIKeyOHKBVRBTRGJEMT-UHFFFAOYSA-N
XLogP3.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one (CID 2769705) is 7-bromo-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one is O=C1CNC(c2ccccc2)c2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The InChIKey is OHKBVRBTRGJEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8,15,17H,9H2,(H,18,19).
What are the key properties of 7-bromo-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
7-bromo-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one has a molecular weight of 317.19 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2769705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).