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

C23H17N3O9 — CID 143956170

IUPAC2-[2-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-1,3-oxazol-4-yl]-6,7-dimethoxy-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(-c3coc(-c4nc5cc(OC)c(OC)cc5c(=O)o4)n3)oc(=O)c2cc1OC
InChIInChI=1S/C23H17N3O9/c1-29-15-5-10-12(7-17(15)31-3)24-19(34-22(10)27)14-9-33-20(26-14)21-25-13-8-18(32-4)16(30-2)6-11(13)23(28)35-21/h5-9H,1-4H3
InChIKeyGXNQJDLRVYURDL-UHFFFAOYSA-N
MW479.40 g/mol
LogP3.05
Rot. Bonds6

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

2-[2-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-1,3-oxazol-4-yl]-6,7-dimethoxy-3,1-benzoxazin-4-one (PubChem CID 143956170) has the molecular formula C23H17N3O9 and a molecular weight of 479.40 g/mol. Its IUPAC name is 2-[2-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-1,3-oxazol-4-yl]-6,7-dimethoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-1,3-oxazol-4-yl]-6,7-dimethoxy-3,1-benzoxazin-4-one
PubChem CID143956170
Molecular FormulaC23H17N3O9
Molecular Weight479.40 g/mol
Exact Mass479.10
IUPAC Name2-[2-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-1,3-oxazol-4-yl]-6,7-dimethoxy-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(-c3coc(-c4nc5cc(OC)c(OC)cc5c(=O)o4)n3)oc(=O)c2cc1OC
InChIInChI=1S/C23H17N3O9/c1-29-15-5-10-12(7-17(15)31-3)24-19(34-22(10)27)14-9-33-20(26-14)21-25-13-8-18(32-4)16(30-2)6-11(13)23(28)35-21/h5-9H,1-4H3
InChIKeyGXNQJDLRVYURDL-UHFFFAOYSA-N
XLogP3.05
TPSA149.15 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[2-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-1,3-oxazol-4-yl]-6,7-dimethoxy-3,1-benzoxazin-4-one with MolForge

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Related Compounds

6,7-dimethoxy-2-(4-methylphenyl)-3,1-benzoxazin-4-one
CID 678968
2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one
CID 143956178
2-[4-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one
CID 4125069
2-amino-6,7-dimethoxy-3,1-benzoxazin-4-one
CID 15210346
6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one
CID 2974348
N-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide
CID 17172080
5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione
CID 2265809
6,7-dimethoxy-2-(propan-2-ylamino)-3,1-benzoxazin-4-one
CID 72702660
2-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]-6-fluoro-7-methoxy-3,1-benzoxazin-4-one
CID 156642714
2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one
CID 25400595
6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,1-benzoxazin-4-one
CID 17390898
2-[(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
CID 1238236

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-1,3-oxazol-4-yl]-6,7-dimethoxy-3,1-benzoxazin-4-one?
The IUPAC name of 2-[2-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-1,3-oxazol-4-yl]-6,7-dimethoxy-3,1-benzoxazin-4-one (CID 143956170) is 2-[2-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-1,3-oxazol-4-yl]-6,7-dimethoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[2-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-1,3-oxazol-4-yl]-6,7-dimethoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[2-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-1,3-oxazol-4-yl]-6,7-dimethoxy-3,1-benzoxazin-4-one is COc1cc2nc(-c3coc(-c4nc5cc(OC)c(OC)cc5c(=O)o4)n3)oc(=O)c2cc1OC.
What is the InChIKey of 2-[2-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-1,3-oxazol-4-yl]-6,7-dimethoxy-3,1-benzoxazin-4-one?
The InChIKey is GXNQJDLRVYURDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O9/c1-29-15-5-10-12(7-17(15)31-3)24-19(34-22(10)27)14-9-33-20(26-14)21-25-13-8-18(32-4)16(30-2)6-11(13)23(28)35-21/h5-9H,1-4H3.
What are the key properties of 2-[2-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-1,3-oxazol-4-yl]-6,7-dimethoxy-3,1-benzoxazin-4-one?
2-[2-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-1,3-oxazol-4-yl]-6,7-dimethoxy-3,1-benzoxazin-4-one has a molecular weight of 479.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-1,3-oxazol-4-yl]-6,7-dimethoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 143956170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).