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

C29H18N2O4 — CID 22239461

IUPAC7-[(4-oxo-2-phenyl-3,1-benzoxazin-7-yl)methyl]-2-phenyl-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccccc2)nc2cc(Cc3ccc4c(=O)oc(-c5ccccc5)nc4c3)ccc12
InChIInChI=1S/C29H18N2O4/c32-28-22-13-11-18(16-24(22)30-26(34-28)20-7-3-1-4-8-20)15-19-12-14-23-25(17-19)31-27(35-29(23)33)21-9-5-2-6-10-21/h1-14,16-17H,15H2
InChIKeySXEDWLFEFVJXFS-UHFFFAOYSA-N
MW458.47 g/mol
LogP5.61
Rot. Bonds4

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

7-[(4-oxo-2-phenyl-3,1-benzoxazin-7-yl)methyl]-2-phenyl-3,1-benzoxazin-4-one (PubChem CID 22239461) has the molecular formula C29H18N2O4 and a molecular weight of 458.47 g/mol. Its IUPAC name is 7-[(4-oxo-2-phenyl-3,1-benzoxazin-7-yl)methyl]-2-phenyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name7-[(4-oxo-2-phenyl-3,1-benzoxazin-7-yl)methyl]-2-phenyl-3,1-benzoxazin-4-one
PubChem CID22239461
Molecular FormulaC29H18N2O4
Molecular Weight458.47 g/mol
Exact Mass458.13
IUPAC Name7-[(4-oxo-2-phenyl-3,1-benzoxazin-7-yl)methyl]-2-phenyl-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccccc2)nc2cc(Cc3ccc4c(=O)oc(-c5ccccc5)nc4c3)ccc12
InChIInChI=1S/C29H18N2O4/c32-28-22-13-11-18(16-24(22)30-26(34-28)20-7-3-1-4-8-20)15-19-12-14-23-25(17-19)31-27(35-29(23)33)21-9-5-2-6-10-21/h1-14,16-17H,15H2
InChIKeySXEDWLFEFVJXFS-UHFFFAOYSA-N
XLogP5.61
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-oxo-2-phenyl-3,1-benzoxazin-7-yl)methyl]-2-phenyl-3,1-benzoxazin-4-one?
The IUPAC name of 7-[(4-oxo-2-phenyl-3,1-benzoxazin-7-yl)methyl]-2-phenyl-3,1-benzoxazin-4-one (CID 22239461) is 7-[(4-oxo-2-phenyl-3,1-benzoxazin-7-yl)methyl]-2-phenyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 7-[(4-oxo-2-phenyl-3,1-benzoxazin-7-yl)methyl]-2-phenyl-3,1-benzoxazin-4-one?
The canonical SMILES for 7-[(4-oxo-2-phenyl-3,1-benzoxazin-7-yl)methyl]-2-phenyl-3,1-benzoxazin-4-one is O=c1oc(-c2ccccc2)nc2cc(Cc3ccc4c(=O)oc(-c5ccccc5)nc4c3)ccc12.
What is the InChIKey of 7-[(4-oxo-2-phenyl-3,1-benzoxazin-7-yl)methyl]-2-phenyl-3,1-benzoxazin-4-one?
The InChIKey is SXEDWLFEFVJXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N2O4/c32-28-22-13-11-18(16-24(22)30-26(34-28)20-7-3-1-4-8-20)15-19-12-14-23-25(17-19)31-27(35-29(23)33)21-9-5-2-6-10-21/h1-14,16-17H,15H2.
What are the key properties of 7-[(4-oxo-2-phenyl-3,1-benzoxazin-7-yl)methyl]-2-phenyl-3,1-benzoxazin-4-one?
7-[(4-oxo-2-phenyl-3,1-benzoxazin-7-yl)methyl]-2-phenyl-3,1-benzoxazin-4-one has a molecular weight of 458.47 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-oxo-2-phenyl-3,1-benzoxazin-7-yl)methyl]-2-phenyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 22239461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).