6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one

C34H24BrFN2O3 — CID 44724588

IUPAC6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccc4c(c3)N(CC(=O)c3ccc(F)cc3)C(=O)CO4)c2)cc1
InChIInChI=1S/C34H24BrFN2O3/c1-21-2-4-22(5-3-21)26-16-29(23-6-11-27(35)12-7-23)37-30(17-26)25-10-15-33-31(18-25)38(34(40)20-41-33)19-32(39)24-8-13-28(36)14-9-24/h2-18H,19-20H2,1H3
InChIKeyOSAMQVRILHEQFE-UHFFFAOYSA-N
MW607.48 g/mol
LogP7.90
Rot. Bonds6

About 6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one

6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 44724588) has the molecular formula C34H24BrFN2O3 and a molecular weight of 607.48 g/mol. Its IUPAC name is 6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID44724588
Molecular FormulaC34H24BrFN2O3
Molecular Weight607.48 g/mol
Exact Mass606.10
IUPAC Name6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccc4c(c3)N(CC(=O)c3ccc(F)cc3)C(=O)CO4)c2)cc1
InChIInChI=1S/C34H24BrFN2O3/c1-21-2-4-22(5-3-21)26-16-29(23-6-11-27(35)12-7-23)37-30(17-26)25-10-15-33-31(18-25)38(34(40)20-41-33)19-32(39)24-8-13-28(36)14-9-24/h2-18H,19-20H2,1H3
InChIKeyOSAMQVRILHEQFE-UHFFFAOYSA-N
XLogP7.90
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.48
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one
CID 44724629
ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 44724583
4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3952636
6-[4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]-4-methyl-1,4-benzoxazin-3-one
CID 44722665
2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695856
ethyl 2-[6-[4-(2-chlorophenyl)-6-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 56693911
4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one
CID 44724578
4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid
CID 28695753
3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 44725030
4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 20997475
methyl 2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 26434581
cyclopentyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695963

Frequently Asked Questions

What is the IUPAC name of 6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one (CID 44724588) is 6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one is Cc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccc4c(c3)N(CC(=O)c3ccc(F)cc3)C(=O)CO4)c2)cc1.
What is the InChIKey of 6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is OSAMQVRILHEQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24BrFN2O3/c1-21-2-4-22(5-3-21)26-16-29(23-6-11-27(35)12-7-23)37-30(17-26)25-10-15-33-31(18-25)38(34(40)20-41-33)19-32(39)24-8-13-28(36)14-9-24/h2-18H,19-20H2,1H3.
What are the key properties of 6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 607.48 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 44724588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).