2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C27H30N4O3 — CID 40792079

IUPAC2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21
InChIInChI=1S/C27H30N4O3/c1-19-22(20(2)31(28-19)21-11-5-3-6-12-21)17-26(32)30-18-25(27(33)29-15-9-4-10-16-29)34-24-14-8-7-13-23(24)30/h3,5-8,11-14,25H,4,9-10,15-18H2,1-2H3/t25-/m1/s1
InChIKeyFSWAZCXRJHHJCW-RUZDIDTESA-N
MW458.56 g/mol
LogP3.84
Rot. Bonds4

About 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 40792079) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID40792079
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21
InChIInChI=1S/C27H30N4O3/c1-19-22(20(2)31(28-19)21-11-5-3-6-12-21)17-26(32)30-18-25(27(33)29-15-9-4-10-16-29)34-24-14-8-7-13-23(24)30/h3,5-8,11-14,25H,4,9-10,15-18H2,1-2H3/t25-/m1/s1
InChIKeyFSWAZCXRJHHJCW-RUZDIDTESA-N
XLogP3.84
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methylindol-1-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40683304
2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 8945086
[(2S)-4-[4-(5-methylpyrazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 41250789
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9225031
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 29196845
[2-(azepan-1-yl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628662
[(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 26002373
cyclohexyl-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 8944781
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 119487044
1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 18153003
3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one
CID 40789776
3-(benzimidazol-1-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 25352199

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 40792079) is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21.
What is the InChIKey of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is FSWAZCXRJHHJCW-RUZDIDTESA-N. The full InChI is InChI=1S/C27H30N4O3/c1-19-22(20(2)31(28-19)21-11-5-3-6-12-21)17-26(32)30-18-25(27(33)29-15-9-4-10-16-29)34-24-14-8-7-13-23(24)30/h3,5-8,11-14,25H,4,9-10,15-18H2,1-2H3/t25-/m1/s1.
What are the key properties of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 458.56 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 40792079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).