2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C18H21F2N3O2 — CID 124610229

IUPAC2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCc1ccc2c(c1)O[C@@H](C)CN2C(=O)Cc1c(C)nn(C(F)F)c1C
InChIInChI=1S/C18H21F2N3O2/c1-10-5-6-15-16(7-10)25-11(2)9-22(15)17(24)8-14-12(3)21-23(13(14)4)18(19)20/h5-7,11,18H,8-9H2,1-4H3/t11-/m0/s1
InChIKeyUKPDVUGRTWIMCD-NSHDSACASA-N
MW349.38 g/mol
LogP3.56
Rot. Bonds3

About 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 124610229) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID124610229
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCc1ccc2c(c1)O[C@@H](C)CN2C(=O)Cc1c(C)nn(C(F)F)c1C
InChIInChI=1S/C18H21F2N3O2/c1-10-5-6-15-16(7-10)25-11(2)9-22(15)17(24)8-14-12(3)21-23(13(14)4)18(19)20/h5-7,11,18H,8-9H2,1-4H3/t11-/m0/s1
InChIKeyUKPDVUGRTWIMCD-NSHDSACASA-N
XLogP3.56
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 119042007
1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone
CID 71979716
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 94811198
1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea
CID 124514303
2-(cyclopropylmethylamino)-1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 119789031
(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 71863520
1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one
CID 129392948
(3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951616
1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119789034
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;hydrochloride
CID 119789032
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 99830692
[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-piperidin-3-yl]methanone
CID 124595642

Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 124610229) is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is Cc1ccc2c(c1)O[C@@H](C)CN2C(=O)Cc1c(C)nn(C(F)F)c1C.
What is the InChIKey of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is UKPDVUGRTWIMCD-NSHDSACASA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-10-5-6-15-16(7-10)25-11(2)9-22(15)17(24)8-14-12(3)21-23(13(14)4)18(19)20/h5-7,11,18H,8-9H2,1-4H3/t11-/m0/s1.
What are the key properties of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 349.38 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 124610229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).