1-[(4-fluorophenyl)methyl]-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione

C24H16FNO6 — CID 159366449

IUPAC1-[(4-fluorophenyl)methyl]-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)O1.O=c1oc(=O)n(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C15H10FNO3.C9H6O3/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)20-15(17)19;10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-8H,9H2;1-4H,5H2
InChIKeyLJEOOZNZFLJJMB-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.07
Rot. Bonds2

About 1-[(4-fluorophenyl)methyl]-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione

1-[(4-fluorophenyl)methyl]-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione (PubChem CID 159366449) has the molecular formula C24H16FNO6 and a molecular weight of 433.39 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione
PubChem CID159366449
Molecular FormulaC24H16FNO6
Molecular Weight433.39 g/mol
Exact Mass433.10
IUPAC Name1-[(4-fluorophenyl)methyl]-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)O1.O=c1oc(=O)n(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C15H10FNO3.C9H6O3/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)20-15(17)19;10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-8H,9H2;1-4H,5H2
InChIKeyLJEOOZNZFLJJMB-UHFFFAOYSA-N
XLogP3.07
TPSA95.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione
CID 158268978
1-benzyl-3,1-benzoxazine-2,4-dione
CID 520756
1-[(4-chlorophenyl)methyl]-3,1-benzoxazine-2,4-dione
CID 771877
1-[(4-iodophenyl)methyl]-3,1-benzoxazine-2,4-dione
CID 65489350
4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
CID 58989817
1-[(6-oxo-1H-pyridin-3-yl)methyl]-3,1-benzoxazine-2,4-dione
CID 58989914
3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
CID 141139474
4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]pyridine-2-carboxamide
CID 87500697
1-but-2-enyl-3,1-benzoxazine-2,4-dione
CID 78925095
1-[(4-fluorophenyl)methyl]-3-hydroxyquinazoline-2,4-dione
CID 52936428
9-(9H-fluoren-3-ylmethyl)carbazole
CID 71232525
1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione
CID 86604806

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione (CID 159366449) is 1-[(4-fluorophenyl)methyl]-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione is O=C1Cc2ccccc2C(=O)O1.O=c1oc(=O)n(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione?
The InChIKey is LJEOOZNZFLJJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3.C9H6O3/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)20-15(17)19;10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-8H,9H2;1-4H,5H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione?
1-[(4-fluorophenyl)methyl]-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione has a molecular weight of 433.39 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione is sourced from PubChem (CID 159366449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).