3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one

C18H21NO3 — CID 7660228

IUPAC3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
SMILESCC(C)N1COc2ccc3c4c(c(=O)oc3c2C1)CCCC4
InChIInChI=1S/C18H21NO3/c1-11(2)19-9-15-16(21-10-19)8-7-13-12-5-3-4-6-14(12)18(20)22-17(13)15/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyXFJYJJYQLNMGJO-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.23
Rot. Bonds1

About 3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one

3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one (PubChem CID 7660228) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one.

Molecular Properties

Compound Name3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
PubChem CID7660228
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
SMILESCC(C)N1COc2ccc3c4c(c(=O)oc3c2C1)CCCC4
InChIInChI=1S/C18H21NO3/c1-11(2)19-9-15-16(21-10-19)8-7-13-12-5-3-4-6-14(12)18(20)22-17(13)15/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyXFJYJJYQLNMGJO-UHFFFAOYSA-N
XLogP3.23
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-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 3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The IUPAC name of 3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one (CID 7660228) is 3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one.
What is the SMILES notation for 3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The canonical SMILES for 3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one is CC(C)N1COc2ccc3c4c(c(=O)oc3c2C1)CCCC4.
What is the InChIKey of 3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The InChIKey is XFJYJJYQLNMGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-11(2)19-9-15-16(21-10-19)8-7-13-12-5-3-4-6-14(12)18(20)22-17(13)15/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one has a molecular weight of 299.37 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one is sourced from PubChem (CID 7660228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).