7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one

C18H12F4N2O3 — CID 18408319

IUPAC7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-c3ccc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C18H12F4N2O3/c1-3-6-24-13-7-11(12(19)8-14(13)27-9-16(24)25)10-4-5-15(18(20,21)22)23(2)17(10)26/h1,4-5,7-8H,6,9H2,2H3
InChIKeyCUNSHJWLMCSOQH-UHFFFAOYSA-N
MW380.30 g/mol
LogP2.57
Rot. Bonds2

About 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one

7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 18408319) has the molecular formula C18H12F4N2O3 and a molecular weight of 380.30 g/mol. Its IUPAC name is 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID18408319
Molecular FormulaC18H12F4N2O3
Molecular Weight380.30 g/mol
Exact Mass380.08
IUPAC Name7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-c3ccc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C18H12F4N2O3/c1-3-6-24-13-7-11(12(19)8-14(13)27-9-16(24)25)10-4-5-15(18(20,21)22)23(2)17(10)26/h1,4-5,7-8H,6,9H2,2H3
InChIKeyCUNSHJWLMCSOQH-UHFFFAOYSA-N
XLogP2.57
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[2-(4-Methoxyphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1088408
2-Methyl-4-(2-oxo-2-phenyl-ethyl)-4H-benzo[1,4]oxazin-3-one
CID 652084
4-[2-(4-Fluorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
CID 3227579
4-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 16011483
6-[4-(4-fluorophenyl)-1,2-dimethyl-5-oxo-2H-pyrrol-3-yl]-4H-1,4-benzoxazin-3-one
CID 72163622
6-[1-ethyl-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-pyrrol-3-yl]-4H-1,4-benzoxazin-3-one
CID 72163623
6-[1-cyclopropyl-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-pyrrol-3-yl]-4H-1,4-benzoxazin-3-one
CID 72163624
6-[4-(4-fluorophenyl)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]-4H-1,4-benzoxazin-3-one
CID 72163626
8-fluoro-6-[4-(4-fluorophenyl)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]-4H-1,4-benzoxazin-3-one
CID 72163754
4-(3-Fluoro-benzyl)-2,6-dimethyl-4H-benzo[1,4]oxazin-3-one
CID 3227574
6-(1,5-Dimethyl-6-oxopyridin-3-yl)-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one
CID 126572979
4-[(3,3-Difluorocyclobutyl)methyl]-6-(1,5-dimethyl-6-oxopyridin-3-yl)-1,4-benzoxazin-3-one
CID 126572981

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 18408319) is 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(-c3ccc(C(F)(F)F)n(C)c3=O)cc21.
What is the InChIKey of 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is CUNSHJWLMCSOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O3/c1-3-6-24-13-7-11(12(19)8-14(13)27-9-16(24)25)10-4-5-15(18(20,21)22)23(2)17(10)26/h1,4-5,7-8H,6,9H2,2H3.
What are the key properties of 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 380.30 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 18408319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).