7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C25H23BrN2O2 — CID 3390994

IUPAC7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCC(C(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23BrN2O2/c1-2-20(17-9-5-3-6-10-17)25(30)28-16-23(29)27-22-14-13-19(26)15-21(22)24(28)18-11-7-4-8-12-18/h3-15,20,24H,2,16H2,1H3,(H,27,29)
InChIKeyOPGHPAXVARBOOH-UHFFFAOYSA-N
MW463.38 g/mol
LogP5.51
Rot. Bonds4

About 7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 3390994) has the molecular formula C25H23BrN2O2 and a molecular weight of 463.38 g/mol. Its IUPAC name is 7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID3390994
Molecular FormulaC25H23BrN2O2
Molecular Weight463.38 g/mol
Exact Mass462.09
IUPAC Name7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCC(C(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23BrN2O2/c1-2-20(17-9-5-3-6-10-17)25(30)28-16-23(29)27-22-14-13-19(26)15-21(22)24(28)18-11-7-4-8-12-18/h3-15,20,24H,2,16H2,1H3,(H,27,29)
InChIKeyOPGHPAXVARBOOH-UHFFFAOYSA-N
XLogP5.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 3390994) is 7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCC(C(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1)c1ccccc1.
What is the InChIKey of 7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is OPGHPAXVARBOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O2/c1-2-20(17-9-5-3-6-10-17)25(30)28-16-23(29)27-22-14-13-19(26)15-21(22)24(28)18-11-7-4-8-12-18/h3-15,20,24H,2,16H2,1H3,(H,27,29).
What are the key properties of 7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 463.38 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3390994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).