10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one

C23H22ClNO3 — CID 3847450

IUPAC10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
SMILESCc1c2c(cc3c4c(c(=O)oc13)CCCC4)CN(Cc1ccc(Cl)cc1)CO2
InChIInChI=1S/C23H22ClNO3/c1-14-21-16(12-25(13-27-21)11-15-6-8-17(24)9-7-15)10-20-18-4-2-3-5-19(18)23(26)28-22(14)20/h6-10H,2-5,11-13H2,1H3
InChIKeyUIGRJWXCWTWURG-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.99
Rot. Bonds2

About 10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one

10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one (PubChem CID 3847450) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is 10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one.

Molecular Properties

Compound Name10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
PubChem CID3847450
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Name10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
SMILESCc1c2c(cc3c4c(c(=O)oc13)CCCC4)CN(Cc1ccc(Cl)cc1)CO2
InChIInChI=1S/C23H22ClNO3/c1-14-21-16(12-25(13-27-21)11-15-6-8-17(24)9-7-15)10-20-18-4-2-3-5-19(18)23(26)28-22(14)20/h6-10H,2-5,11-13H2,1H3
InChIKeyUIGRJWXCWTWURG-UHFFFAOYSA-N
XLogP4.99
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one?
The IUPAC name of 10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one (CID 3847450) is 10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one.
What is the SMILES notation for 10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one?
The canonical SMILES for 10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one is Cc1c2c(cc3c4c(c(=O)oc13)CCCC4)CN(Cc1ccc(Cl)cc1)CO2.
What is the InChIKey of 10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one?
The InChIKey is UIGRJWXCWTWURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3/c1-14-21-16(12-25(13-27-21)11-15-6-8-17(24)9-7-15)10-20-18-4-2-3-5-19(18)23(26)28-22(14)20/h6-10H,2-5,11-13H2,1H3.
What are the key properties of 10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one?
10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one has a molecular weight of 395.89 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one is sourced from PubChem (CID 3847450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).