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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).