2-(3-fluorophenyl)-7-[[2-(3-fluorophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one

C29H16F2N2O4 — CID 2254376

IUPAC2-(3-fluorophenyl)-7-[[2-(3-fluorophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cccc(F)c2)nc2cc(Cc3ccc4nc(-c5cccc(F)c5)oc(=O)c4c3)ccc12
InChIInChI=1S/C29H16F2N2O4/c30-20-5-1-3-18(14-20)26-32-24-10-8-16(12-23(24)29(35)37-26)11-17-7-9-22-25(13-17)33-27(36-28(22)34)19-4-2-6-21(31)15-19/h1-10,12-15H,11H2
InChIKeyXZCWLAQJRMMUPG-UHFFFAOYSA-N
MW494.45 g/mol
LogP5.89
Rot. Bonds4

About 2-(3-fluorophenyl)-7-[[2-(3-fluorophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one

2-(3-fluorophenyl)-7-[[2-(3-fluorophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one (PubChem CID 2254376) has the molecular formula C29H16F2N2O4 and a molecular weight of 494.45 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-7-[[2-(3-fluorophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-7-[[2-(3-fluorophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one
PubChem CID2254376
Molecular FormulaC29H16F2N2O4
Molecular Weight494.45 g/mol
Exact Mass494.11
IUPAC Name2-(3-fluorophenyl)-7-[[2-(3-fluorophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cccc(F)c2)nc2cc(Cc3ccc4nc(-c5cccc(F)c5)oc(=O)c4c3)ccc12
InChIInChI=1S/C29H16F2N2O4/c30-20-5-1-3-18(14-20)26-32-24-10-8-16(12-23(24)29(35)37-26)11-17-7-9-22-25(13-17)33-27(36-28(22)34)19-4-2-6-21(31)15-19/h1-10,12-15H,11H2
InChIKeyXZCWLAQJRMMUPG-UHFFFAOYSA-N
XLogP5.89
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-7-[[2-(3-fluorophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-(3-fluorophenyl)-7-[[2-(3-fluorophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one (CID 2254376) is 2-(3-fluorophenyl)-7-[[2-(3-fluorophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(3-fluorophenyl)-7-[[2-(3-fluorophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(3-fluorophenyl)-7-[[2-(3-fluorophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one is O=c1oc(-c2cccc(F)c2)nc2cc(Cc3ccc4nc(-c5cccc(F)c5)oc(=O)c4c3)ccc12.
What is the InChIKey of 2-(3-fluorophenyl)-7-[[2-(3-fluorophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one?
The InChIKey is XZCWLAQJRMMUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F2N2O4/c30-20-5-1-3-18(14-20)26-32-24-10-8-16(12-23(24)29(35)37-26)11-17-7-9-22-25(13-17)33-27(36-28(22)34)19-4-2-6-21(31)15-19/h1-10,12-15H,11H2.
What are the key properties of 2-(3-fluorophenyl)-7-[[2-(3-fluorophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one?
2-(3-fluorophenyl)-7-[[2-(3-fluorophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one has a molecular weight of 494.45 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-7-[[2-(3-fluorophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 2254376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).