3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one

C22H20FNO3 — CID 2016090

IUPAC3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
SMILESO=c1oc2c3c(ccc2c2c1CCCC2)OCN(Cc1ccccc1F)C3
InChIInChI=1S/C22H20FNO3/c23-19-8-4-1-5-14(19)11-24-12-18-20(26-13-24)10-9-16-15-6-2-3-7-17(15)22(25)27-21(16)18/h1,4-5,8-10H,2-3,6-7,11-13H2
InChIKeyASMJUDWBARINNX-UHFFFAOYSA-N
MW365.40 g/mol
LogP4.16
Rot. Bonds2

About 3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one

3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one (PubChem CID 2016090) has the molecular formula C22H20FNO3 and a molecular weight of 365.40 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
PubChem CID2016090
Molecular FormulaC22H20FNO3
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Name3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
SMILESO=c1oc2c3c(ccc2c2c1CCCC2)OCN(Cc1ccccc1F)C3
InChIInChI=1S/C22H20FNO3/c23-19-8-4-1-5-14(19)11-24-12-18-20(26-13-24)10-9-16-15-6-2-3-7-17(15)22(25)27-21(16)18/h1,4-5,8-10H,2-3,6-7,11-13H2
InChIKeyASMJUDWBARINNX-UHFFFAOYSA-N
XLogP4.16
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.16
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 3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one (CID 2016090) is 3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one is O=c1oc2c3c(ccc2c2c1CCCC2)OCN(Cc1ccccc1F)C3.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The InChIKey is ASMJUDWBARINNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3/c23-19-8-4-1-5-14(19)11-24-12-18-20(26-13-24)10-9-16-15-6-2-3-7-17(15)22(25)27-21(16)18/h1,4-5,8-10H,2-3,6-7,11-13H2.
What are the key properties of 3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one has a molecular weight of 365.40 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one is sourced from PubChem (CID 2016090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).