4-[1-[3-[3-(4-fluorophenyl)-4-pyrazin-2-ylpyrazol-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one

C29H29FN6O3 — CID 59892810

IUPAC4-[1-[3-[3-(4-fluorophenyl)-4-pyrazin-2-ylpyrazol-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1C1CCN(CC(O)Cn2cc(-c3cnccn3)c(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C29H29FN6O3/c30-21-7-5-20(6-8-21)29-24(25-15-31-11-12-32-25)18-35(33-29)17-23(37)16-34-13-9-22(10-14-34)36-26-3-1-2-4-27(26)39-19-28(36)38/h1-8,11-12,15,18,22-23,37H,9-10,13-14,16-17,19H2
InChIKeyCVZRQENTXIPKMY-UHFFFAOYSA-N
MW528.59 g/mol
LogP3.40
Rot. Bonds7

About 4-[1-[3-[3-(4-fluorophenyl)-4-pyrazin-2-ylpyrazol-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one

4-[1-[3-[3-(4-fluorophenyl)-4-pyrazin-2-ylpyrazol-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one (PubChem CID 59892810) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 4-[1-[3-[3-(4-fluorophenyl)-4-pyrazin-2-ylpyrazol-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[1-[3-[3-(4-fluorophenyl)-4-pyrazin-2-ylpyrazol-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one
PubChem CID59892810
Molecular FormulaC29H29FN6O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC Name4-[1-[3-[3-(4-fluorophenyl)-4-pyrazin-2-ylpyrazol-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1C1CCN(CC(O)Cn2cc(-c3cnccn3)c(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C29H29FN6O3/c30-21-7-5-20(6-8-21)29-24(25-15-31-11-12-32-25)18-35(33-29)17-23(37)16-34-13-9-22(10-14-34)36-26-3-1-2-4-27(26)39-19-28(36)38/h1-8,11-12,15,18,22-23,37H,9-10,13-14,16-17,19H2
InChIKeyCVZRQENTXIPKMY-UHFFFAOYSA-N
XLogP3.40
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1-(3-(5-acetyl-3-(4-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)propyl)piperidin-4-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 10303703
4-(1-(3-(5-acetyl-3-(4-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-2-hydroxypropyl)piperidin-4-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 10304088
6-[5-(4-Fluorophenyl)-3-methyl-1-(pyridin-4-ylmethyl)-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 59281449
6-[5-(4-Fluorophenyl)-3-methyl-1-(pyridin-2-ylmethyl)-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 59281508
6-[5-(4-Fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 59281538
US9138494, Example 2
CID 118375226
4-[3-(4-Phenyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
CID 118723994
4-[3-(4-Pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
CID 118724253
4-[(1-Benzyltriazol-4-yl)methyl]-7-fluoro-1,4-benzoxazin-3-one
CID 137654143
6-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145960540
8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145961400
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145962181

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[3-(4-fluorophenyl)-4-pyrazin-2-ylpyrazol-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[1-[3-[3-(4-fluorophenyl)-4-pyrazin-2-ylpyrazol-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one (CID 59892810) is 4-[1-[3-[3-(4-fluorophenyl)-4-pyrazin-2-ylpyrazol-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[1-[3-[3-(4-fluorophenyl)-4-pyrazin-2-ylpyrazol-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[1-[3-[3-(4-fluorophenyl)-4-pyrazin-2-ylpyrazol-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1C1CCN(CC(O)Cn2cc(-c3cnccn3)c(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 4-[1-[3-[3-(4-fluorophenyl)-4-pyrazin-2-ylpyrazol-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The InChIKey is CVZRQENTXIPKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3/c30-21-7-5-20(6-8-21)29-24(25-15-31-11-12-32-25)18-35(33-29)17-23(37)16-34-13-9-22(10-14-34)36-26-3-1-2-4-27(26)39-19-28(36)38/h1-8,11-12,15,18,22-23,37H,9-10,13-14,16-17,19H2.
What are the key properties of 4-[1-[3-[3-(4-fluorophenyl)-4-pyrazin-2-ylpyrazol-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
4-[1-[3-[3-(4-fluorophenyl)-4-pyrazin-2-ylpyrazol-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one has a molecular weight of 528.59 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[3-(4-fluorophenyl)-4-pyrazin-2-ylpyrazol-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 59892810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).