7-bromo-4-(2,6-difluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C22H14BrF3N2O2 — CID 3304461

IUPAC7-bromo-4-(2,6-difluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2c(F)cccc2F)C(c2ccc(F)cc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H14BrF3N2O2/c23-13-6-9-18-15(10-13)21(12-4-7-14(24)8-5-12)28(11-19(29)27-18)22(30)20-16(25)2-1-3-17(20)26/h1-10,21H,11H2,(H,27,29)
InChIKeySHNQEHSIAUYKKI-UHFFFAOYSA-N
MW475.26 g/mol
LogP5.05
Rot. Bonds2

About 7-bromo-4-(2,6-difluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-bromo-4-(2,6-difluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 3304461) has the molecular formula C22H14BrF3N2O2 and a molecular weight of 475.26 g/mol. Its IUPAC name is 7-bromo-4-(2,6-difluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-4-(2,6-difluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID3304461
Molecular FormulaC22H14BrF3N2O2
Molecular Weight475.26 g/mol
Exact Mass474.02
IUPAC Name7-bromo-4-(2,6-difluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2c(F)cccc2F)C(c2ccc(F)cc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H14BrF3N2O2/c23-13-6-9-18-15(10-13)21(12-4-7-14(24)8-5-12)28(11-19(29)27-18)22(30)20-16(25)2-1-3-17(20)26/h1-10,21H,11H2,(H,27,29)
InChIKeySHNQEHSIAUYKKI-UHFFFAOYSA-N
XLogP5.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.26
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(2,6-difluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-4-(2,6-difluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 3304461) is 7-bromo-4-(2,6-difluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-4-(2,6-difluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-4-(2,6-difluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2c(F)cccc2F)C(c2ccc(F)cc2)c2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-4-(2,6-difluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is SHNQEHSIAUYKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrF3N2O2/c23-13-6-9-18-15(10-13)21(12-4-7-14(24)8-5-12)28(11-19(29)27-18)22(30)20-16(25)2-1-3-17(20)26/h1-10,21H,11H2,(H,27,29).
What are the key properties of 7-bromo-4-(2,6-difluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-bromo-4-(2,6-difluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 475.26 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(2,6-difluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3304461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).