1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4H-3,1-benzoxazin-2-one

C19H16FN3O2 — CID 71540491

IUPAC1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4H-3,1-benzoxazin-2-one
SMILESCn1cc(-c2ccc(CN3C(=O)OCc4ccccc43)c(F)c2)cn1
InChIInChI=1S/C19H16FN3O2/c1-22-10-16(9-21-22)13-6-7-14(17(20)8-13)11-23-18-5-3-2-4-15(18)12-25-19(23)24/h2-10H,11-12H2,1H3
InChIKeyNDAOHLXJFMJNMY-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.88
Rot. Bonds3

About 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4H-3,1-benzoxazin-2-one

1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4H-3,1-benzoxazin-2-one (PubChem CID 71540491) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4H-3,1-benzoxazin-2-one
PubChem CID71540491
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4H-3,1-benzoxazin-2-one
SMILESCn1cc(-c2ccc(CN3C(=O)OCc4ccccc43)c(F)c2)cn1
InChIInChI=1S/C19H16FN3O2/c1-22-10-16(9-21-22)13-6-7-14(17(20)8-13)11-23-18-5-3-2-4-15(18)12-25-19(23)24/h2-10H,11-12H2,1H3
InChIKeyNDAOHLXJFMJNMY-UHFFFAOYSA-N
XLogP3.88
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-6-(1-cyclopropylpyrazol-4-yl)-4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 137643908
8-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-4,1-benzoxazepin-2-one
CID 71448373
2-[1-(4-fluorophenyl)pyrazol-4-yl]-2,4-dihydro-1H-3,1-benzoxazine
CID 110226268
3-(4-Fluoro-phenyl)-2-isopropyl-7,8-dihydro-2H-1,2,6-triaza-azulene-6-carboxylic acid benzyl ester
CID 17753627
(R)-6-allyl-6-(4-fluorophenyl)-3-((S)-1-(4-(3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109153
(6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 58485363
6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one
CID 66857409
2-[4-[1-(4-Fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid
CID 89690732
6-(4-Fluorophenyl)-6-prop-2-enyl-3-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one
CID 91464100
(2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid
CID 118412996
(S)-tert-Butyl 2-(4-(1-(4-fluorophenyl)-1H-pyrazol-4-yl)phenyl)morpholine-4-carboxylate
CID 118412997
1-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dihydro-3,1-benzoxazin-2-ol
CID 123795693

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4H-3,1-benzoxazin-2-one (CID 71540491) is 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4H-3,1-benzoxazin-2-one is Cn1cc(-c2ccc(CN3C(=O)OCc4ccccc43)c(F)c2)cn1.
What is the InChIKey of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4H-3,1-benzoxazin-2-one?
The InChIKey is NDAOHLXJFMJNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-22-10-16(9-21-22)13-6-7-14(17(20)8-13)11-23-18-5-3-2-4-15(18)12-25-19(23)24/h2-10H,11-12H2,1H3.
What are the key properties of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4H-3,1-benzoxazin-2-one?
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4H-3,1-benzoxazin-2-one has a molecular weight of 337.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 71540491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).