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

C22H15BrClFN2O2 — CID 4215920

IUPAC7-bromo-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2cccc(Cl)c2)C(c2ccc(F)cc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H15BrClFN2O2/c23-15-6-9-19-18(11-15)21(13-4-7-17(25)8-5-13)27(12-20(28)26-19)22(29)14-2-1-3-16(24)10-14/h1-11,21H,12H2,(H,26,28)
InChIKeyAVWOGVGCGPWZNH-UHFFFAOYSA-N
MW473.73 g/mol
LogP5.43
Rot. Bonds2

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

7-bromo-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 4215920) has the molecular formula C22H15BrClFN2O2 and a molecular weight of 473.73 g/mol. Its IUPAC name is 7-bromo-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID4215920
Molecular FormulaC22H15BrClFN2O2
Molecular Weight473.73 g/mol
Exact Mass472.00
IUPAC Name7-bromo-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2cccc(Cl)c2)C(c2ccc(F)cc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H15BrClFN2O2/c23-15-6-9-19-18(11-15)21(13-4-7-17(25)8-5-13)27(12-20(28)26-19)22(29)14-2-1-3-16(24)10-14/h1-11,21H,12H2,(H,26,28)
InChIKeyAVWOGVGCGPWZNH-UHFFFAOYSA-N
XLogP5.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.73
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 4215920) is 7-bromo-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2cccc(Cl)c2)C(c2ccc(F)cc2)c2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is AVWOGVGCGPWZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClFN2O2/c23-15-6-9-19-18(11-15)21(13-4-7-17(25)8-5-13)27(12-20(28)26-19)22(29)14-2-1-3-16(24)10-14/h1-11,21H,12H2,(H,26,28).
What are the key properties of 7-bromo-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-bromo-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 473.73 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4215920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).