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

C22H12N2O4 — CID 3098422

IUPAC2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc(-c3nc4ccccc4c(=O)o3)cc2)nc2ccccc12
InChIInChI=1S/C22H12N2O4/c25-21-15-5-1-3-7-17(15)23-19(27-21)13-9-11-14(12-10-13)20-24-18-8-4-2-6-16(18)22(26)28-20/h1-12H
InChIKeyBBITXNWQALLODC-UHFFFAOYSA-N
MW368.35 g/mol
LogP4.02
Rot. Bonds2

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

2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one (PubChem CID 3098422) has the molecular formula C22H12N2O4 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
PubChem CID3098422
Molecular FormulaC22H12N2O4
Molecular Weight368.35 g/mol
Exact Mass368.08
IUPAC Name2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc(-c3nc4ccccc4c(=O)o3)cc2)nc2ccccc12
InChIInChI=1S/C22H12N2O4/c25-21-15-5-1-3-7-17(15)23-19(27-21)13-9-11-14(12-10-13)20-24-18-8-4-2-6-16(18)22(26)28-20/h1-12H
InChIKeyBBITXNWQALLODC-UHFFFAOYSA-N
XLogP4.02
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one (CID 3098422) is 2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one is O=c1oc(-c2ccc(-c3nc4ccccc4c(=O)o3)cc2)nc2ccccc12.
What is the InChIKey of 2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
The InChIKey is BBITXNWQALLODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O4/c25-21-15-5-1-3-7-17(15)23-19(27-21)13-9-11-14(12-10-13)20-24-18-8-4-2-6-16(18)22(26)28-20/h1-12H.
What are the key properties of 2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one has a molecular weight of 368.35 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 3098422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).