5-(4-bromophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one

C15H9BrF2N2O — CID 23332598

IUPAC5-(4-bromophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(F)cc2C(c2ccc(Br)cc2)=NC1F
InChIInChI=1S/C15H9BrF2N2O/c16-9-3-1-8(2-4-9)13-11-7-10(17)5-6-12(11)19-15(21)14(18)20-13/h1-7,14H,(H,19,21)
InChIKeyMMFGIPMMJHVNOG-UHFFFAOYSA-N
MW351.15 g/mol
LogP3.67
Rot. Bonds1

About 5-(4-bromophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one

5-(4-bromophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 23332598) has the molecular formula C15H9BrF2N2O and a molecular weight of 351.15 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID23332598
Molecular FormulaC15H9BrF2N2O
Molecular Weight351.15 g/mol
Exact Mass349.99
IUPAC Name5-(4-bromophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(F)cc2C(c2ccc(Br)cc2)=NC1F
InChIInChI=1S/C15H9BrF2N2O/c16-9-3-1-8(2-4-9)13-11-7-10(17)5-6-12(11)19-15(21)14(18)20-13/h1-7,14H,(H,19,21)
InChIKeyMMFGIPMMJHVNOG-UHFFFAOYSA-N
XLogP3.67
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(4-bromophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one (CID 23332598) is 5-(4-bromophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(4-bromophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(4-bromophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccc(F)cc2C(c2ccc(Br)cc2)=NC1F.
What is the InChIKey of 5-(4-bromophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is MMFGIPMMJHVNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF2N2O/c16-9-3-1-8(2-4-9)13-11-7-10(17)5-6-12(11)19-15(21)14(18)20-13/h1-7,14H,(H,19,21).
What are the key properties of 5-(4-bromophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one?
5-(4-bromophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 351.15 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23332598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).