1-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyridin-2-one

C16H13F3N2O3 — CID 71850680

IUPAC1-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyridin-2-one
SMILESCn1ccc(C(=O)N2CCOc3ccc(C(F)(F)F)cc32)cc1=O
InChIInChI=1S/C16H13F3N2O3/c1-20-5-4-10(8-14(20)22)15(23)21-6-7-24-13-3-2-11(9-12(13)21)16(17,18)19/h2-5,8-9H,6-7H2,1H3
InChIKeyKCOVLPXJCBATAB-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.44
Rot. Bonds1

About 1-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyridin-2-one

1-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyridin-2-one (PubChem CID 71850680) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 1-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyridin-2-one
PubChem CID71850680
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name1-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyridin-2-one
SMILESCn1ccc(C(=O)N2CCOc3ccc(C(F)(F)F)cc32)cc1=O
InChIInChI=1S/C16H13F3N2O3/c1-20-5-4-10(8-14(20)22)15(23)21-6-7-24-13-3-2-11(9-12(13)21)16(17,18)19/h2-5,8-9H,6-7H2,1H3
InChIKeyKCOVLPXJCBATAB-UHFFFAOYSA-N
XLogP2.44
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 97226753
(1-propylpyrazol-4-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 86786615
N-[(2R)-3-methyl-1-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-yl]acetamide
CID 100694440
(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 156776260
1-[(2S)-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrrolidin-1-yl]ethanone
CID 86819193
2,3-dihydro-1H-inden-2-yl-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 166228873
[5-(oxolan-2-yl)-1,3-oxazol-4-yl]-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 136535330
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-(trifluoromethyl)benzamide
CID 110412476
2-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 117236068
2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl-[4-hydroxy-3-(trifluoromethyl)phenyl]methanone
CID 44610282
(3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 11624297
(4-methoxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110639161

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyridin-2-one?
The IUPAC name of 1-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyridin-2-one (CID 71850680) is 1-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyridin-2-one.
What is the SMILES notation for 1-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyridin-2-one?
The canonical SMILES for 1-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyridin-2-one is Cn1ccc(C(=O)N2CCOc3ccc(C(F)(F)F)cc32)cc1=O.
What is the InChIKey of 1-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyridin-2-one?
The InChIKey is KCOVLPXJCBATAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-20-5-4-10(8-14(20)22)15(23)21-6-7-24-13-3-2-11(9-12(13)21)16(17,18)19/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyridin-2-one?
1-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyridin-2-one has a molecular weight of 338.29 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyridin-2-one is sourced from PubChem (CID 71850680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).