2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione

C19H15FN2O4 — CID 110412198

IUPAC2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC(=O)N1CCOc2ccc(F)cc21
InChIInChI=1S/C19H15FN2O4/c20-12-5-6-16-15(11-12)21(9-10-26-16)17(23)7-8-22-18(24)13-3-1-2-4-14(13)19(22)25/h1-6,11H,7-10H2
InChIKeyCNHLBIGSATXJOR-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.24
Rot. Bonds3

About 2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione

2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione (PubChem CID 110412198) has the molecular formula C19H15FN2O4 and a molecular weight of 354.34 g/mol. Its IUPAC name is 2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione
PubChem CID110412198
Molecular FormulaC19H15FN2O4
Molecular Weight354.34 g/mol
Exact Mass354.10
IUPAC Name2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC(=O)N1CCOc2ccc(F)cc21
InChIInChI=1S/C19H15FN2O4/c20-12-5-6-16-15(11-12)21(9-10-26-16)17(23)7-8-22-18(24)13-3-1-2-4-14(13)19(22)25/h1-6,11H,7-10H2
InChIKeyCNHLBIGSATXJOR-UHFFFAOYSA-N
XLogP2.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione with MolForge

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Related Compounds

1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 110639273
6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 91461591
N-[2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]benzamide
CID 110742366
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methoxyphenoxy)ethanone
CID 110639329
(3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92825827
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone
CID 110714309
2-(3-morpholin-4-yl-3-oxopropyl)isoindole-1,3-dione
CID 594743
2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
CID 110639282
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone
CID 110714305
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 118225604
[(4S)-3,4-dihydro-2H-chromen-4-yl]-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 97053753

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione (CID 110412198) is 2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCC(=O)N1CCOc2ccc(F)cc21.
What is the InChIKey of 2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is CNHLBIGSATXJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4/c20-12-5-6-16-15(11-12)21(9-10-26-16)17(23)7-8-22-18(24)13-3-1-2-4-14(13)19(22)25/h1-6,11H,7-10H2.
What are the key properties of 2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione?
2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 354.34 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 110412198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).