2-[2-(4-oxo-6-propanoyl-3,1-benzoxazin-2-yl)cyclohexyl]-6-propanoyl-3,1-benzoxazin-4-one

C28H26N2O6 — CID 18432298

IUPAC2-[2-(4-oxo-6-propanoyl-3,1-benzoxazin-2-yl)cyclohexyl]-6-propanoyl-3,1-benzoxazin-4-one
SMILESCCC(=O)c1ccc2nc(C3CCCCC3c3nc4ccc(C(=O)CC)cc4c(=O)o3)oc(=O)c2c1
InChIInChI=1S/C28H26N2O6/c1-3-23(31)15-9-11-21-19(13-15)27(33)35-25(29-21)17-7-5-6-8-18(17)26-30-22-12-10-16(24(32)4-2)14-20(22)28(34)36-26/h9-14,17-18H,3-8H2,1-2H3
InChIKeyXYONIJSPSRWYML-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.32
Rot. Bonds6

About 2-[2-(4-oxo-6-propanoyl-3,1-benzoxazin-2-yl)cyclohexyl]-6-propanoyl-3,1-benzoxazin-4-one

2-[2-(4-oxo-6-propanoyl-3,1-benzoxazin-2-yl)cyclohexyl]-6-propanoyl-3,1-benzoxazin-4-one (PubChem CID 18432298) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[2-(4-oxo-6-propanoyl-3,1-benzoxazin-2-yl)cyclohexyl]-6-propanoyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-(4-oxo-6-propanoyl-3,1-benzoxazin-2-yl)cyclohexyl]-6-propanoyl-3,1-benzoxazin-4-one
PubChem CID18432298
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name2-[2-(4-oxo-6-propanoyl-3,1-benzoxazin-2-yl)cyclohexyl]-6-propanoyl-3,1-benzoxazin-4-one
SMILESCCC(=O)c1ccc2nc(C3CCCCC3c3nc4ccc(C(=O)CC)cc4c(=O)o3)oc(=O)c2c1
InChIInChI=1S/C28H26N2O6/c1-3-23(31)15-9-11-21-19(13-15)27(33)35-25(29-21)17-7-5-6-8-18(17)26-30-22-12-10-16(24(32)4-2)14-20(22)28(34)36-26/h9-14,17-18H,3-8H2,1-2H3
InChIKeyXYONIJSPSRWYML-UHFFFAOYSA-N
XLogP5.32
TPSA120.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-oxo-6-propanoyl-3,1-benzoxazin-2-yl)cyclohexyl]-6-propanoyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[2-(4-oxo-6-propanoyl-3,1-benzoxazin-2-yl)cyclohexyl]-6-propanoyl-3,1-benzoxazin-4-one (CID 18432298) is 2-[2-(4-oxo-6-propanoyl-3,1-benzoxazin-2-yl)cyclohexyl]-6-propanoyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[2-(4-oxo-6-propanoyl-3,1-benzoxazin-2-yl)cyclohexyl]-6-propanoyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[2-(4-oxo-6-propanoyl-3,1-benzoxazin-2-yl)cyclohexyl]-6-propanoyl-3,1-benzoxazin-4-one is CCC(=O)c1ccc2nc(C3CCCCC3c3nc4ccc(C(=O)CC)cc4c(=O)o3)oc(=O)c2c1.
What is the InChIKey of 2-[2-(4-oxo-6-propanoyl-3,1-benzoxazin-2-yl)cyclohexyl]-6-propanoyl-3,1-benzoxazin-4-one?
The InChIKey is XYONIJSPSRWYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-3-23(31)15-9-11-21-19(13-15)27(33)35-25(29-21)17-7-5-6-8-18(17)26-30-22-12-10-16(24(32)4-2)14-20(22)28(34)36-26/h9-14,17-18H,3-8H2,1-2H3.
What are the key properties of 2-[2-(4-oxo-6-propanoyl-3,1-benzoxazin-2-yl)cyclohexyl]-6-propanoyl-3,1-benzoxazin-4-one?
2-[2-(4-oxo-6-propanoyl-3,1-benzoxazin-2-yl)cyclohexyl]-6-propanoyl-3,1-benzoxazin-4-one has a molecular weight of 486.52 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-oxo-6-propanoyl-3,1-benzoxazin-2-yl)cyclohexyl]-6-propanoyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 18432298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).