3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one

C22H16FNO3 — CID 2037655

IUPAC3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one
SMILESO=c1oc2c3c(ccc2c2ccccc12)OCN(Cc1ccc(F)cc1)C3
InChIInChI=1S/C22H16FNO3/c23-15-7-5-14(6-8-15)11-24-12-19-20(26-13-24)10-9-17-16-3-1-2-4-18(16)22(25)27-21(17)19/h1-10H,11-13H2
InChIKeyXCCNXIKYLKLURQ-UHFFFAOYSA-N
MW361.37 g/mol
LogP4.44
Rot. Bonds2

About 3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one

3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one (PubChem CID 2037655) has the molecular formula C22H16FNO3 and a molecular weight of 361.37 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one
PubChem CID2037655
Molecular FormulaC22H16FNO3
Molecular Weight361.37 g/mol
Exact Mass361.11
IUPAC Name3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one
SMILESO=c1oc2c3c(ccc2c2ccccc12)OCN(Cc1ccc(F)cc1)C3
InChIInChI=1S/C22H16FNO3/c23-15-7-5-14(6-8-15)11-24-12-19-20(26-13-24)10-9-17-16-3-1-2-4-18(16)22(25)27-21(17)19/h1-10H,11-13H2
InChIKeyXCCNXIKYLKLURQ-UHFFFAOYSA-N
XLogP4.44
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one (CID 2037655) is 3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one is O=c1oc2c3c(ccc2c2ccccc12)OCN(Cc1ccc(F)cc1)C3.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The InChIKey is XCCNXIKYLKLURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3/c23-15-7-5-14(6-8-15)11-24-12-19-20(26-13-24)10-9-17-16-3-1-2-4-18(16)22(25)27-21(17)19/h1-10H,11-13H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one has a molecular weight of 361.37 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one is sourced from PubChem (CID 2037655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).