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

C23H14N2O4 — CID 163715161

IUPAC2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(Cc2cccc(-c3nc4ccccc4c(=O)o3)c2)nc2ccccc12
InChIInChI=1S/C23H14N2O4/c26-22-16-8-1-3-10-18(16)24-20(28-22)13-14-6-5-7-15(12-14)21-25-19-11-4-2-9-17(19)23(27)29-21/h1-12H,13H2
InChIKeyKMRWBFROQCKNCQ-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.95
Rot. Bonds3

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

2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one (PubChem CID 163715161) has the molecular formula C23H14N2O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one
PubChem CID163715161
Molecular FormulaC23H14N2O4
Molecular Weight382.38 g/mol
Exact Mass382.10
IUPAC Name2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(Cc2cccc(-c3nc4ccccc4c(=O)o3)c2)nc2ccccc12
InChIInChI=1S/C23H14N2O4/c26-22-16-8-1-3-10-18(16)24-20(28-22)13-14-6-5-7-15(12-14)21-25-19-11-4-2-9-17(19)23(27)29-21/h1-12H,13H2
InChIKeyKMRWBFROQCKNCQ-UHFFFAOYSA-N
XLogP3.95
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one (CID 163715161) is 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one is O=c1oc(Cc2cccc(-c3nc4ccccc4c(=O)o3)c2)nc2ccccc12.
What is the InChIKey of 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one?
The InChIKey is KMRWBFROQCKNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O4/c26-22-16-8-1-3-10-18(16)24-20(28-22)13-14-6-5-7-15(12-14)21-25-19-11-4-2-9-17(19)23(27)29-21/h1-12H,13H2.
What are the key properties of 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one?
2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one has a molecular weight of 382.38 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 163715161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).