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

C33H24F2N2O2 — CID 44724629

IUPAC4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(-c2cc(-c3ccc(F)cc3)nc(-c3ccc4c(c3)N(Cc3ccc(F)cc3)C(=O)CO4)c2)cc1
InChIInChI=1S/C33H24F2N2O2/c1-21-2-6-23(7-3-21)26-16-29(24-8-13-28(35)14-9-24)36-30(17-26)25-10-15-32-31(18-25)37(33(38)20-39-32)19-22-4-11-27(34)12-5-22/h2-18H,19-20H2,1H3
InChIKeyJJXOAZSCWQOKHM-UHFFFAOYSA-N
MW518.56 g/mol
LogP7.59
Rot. Bonds5

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

4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one (PubChem CID 44724629) has the molecular formula C33H24F2N2O2 and a molecular weight of 518.56 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one
PubChem CID44724629
Molecular FormulaC33H24F2N2O2
Molecular Weight518.56 g/mol
Exact Mass518.18
IUPAC Name4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(-c2cc(-c3ccc(F)cc3)nc(-c3ccc4c(c3)N(Cc3ccc(F)cc3)C(=O)CO4)c2)cc1
InChIInChI=1S/C33H24F2N2O2/c1-21-2-6-23(7-3-21)26-16-29(24-8-13-28(35)14-9-24)36-30(17-26)25-10-15-32-31(18-25)37(33(38)20-39-32)19-22-4-11-27(34)12-5-22/h2-18H,19-20H2,1H3
InChIKeyJJXOAZSCWQOKHM-UHFFFAOYSA-N
XLogP7.59
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one
CID 44724578
6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 44724588
ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 44724583
6-[4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]-4-methyl-1,4-benzoxazin-3-one
CID 44722665
N-[(4-fluorophenyl)methyl]-4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 4590099
4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28695980
N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023929
6-[4-(4-chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-4-[(2,5-dichlorophenyl)methyl]-1,4-benzoxazin-3-one
CID 44724602
(E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide
CID 170647931
4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 79782665
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one (CID 44724629) is 4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one is Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(-c3ccc4c(c3)N(Cc3ccc(F)cc3)C(=O)CO4)c2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one?
The InChIKey is JJXOAZSCWQOKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F2N2O2/c1-21-2-6-23(7-3-21)26-16-29(24-8-13-28(35)14-9-24)36-30(17-26)25-10-15-32-31(18-25)37(33(38)20-39-32)19-22-4-11-27(34)12-5-22/h2-18H,19-20H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one?
4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one has a molecular weight of 518.56 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 44724629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).