1-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

C24H32FN3O2 — CID 110154784

IUPAC1-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCC(C)C1C[C@@]2(CCCN2C(=O)CCc2ccnn2C)CO[C@H]1c1ccc(F)cc1
InChIInChI=1S/C24H32FN3O2/c1-17(2)21-15-24(16-30-23(21)18-5-7-19(25)8-6-18)12-4-14-28(24)22(29)10-9-20-11-13-26-27(20)3/h5-8,11,13,17,21,23H,4,9-10,12,14-16H2,1-3H3/t21?,23-,24-/m0/s1
InChIKeyPJJXIUZWDHRAAO-BCXZNTRWSA-N
MW413.54 g/mol
LogP4.29
Rot. Bonds5

About 1-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

1-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 110154784) has the molecular formula C24H32FN3O2 and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID110154784
Molecular FormulaC24H32FN3O2
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Name1-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCC(C)C1C[C@@]2(CCCN2C(=O)CCc2ccnn2C)CO[C@H]1c1ccc(F)cc1
InChIInChI=1S/C24H32FN3O2/c1-17(2)21-15-24(16-30-23(21)18-5-7-19(25)8-6-18)12-4-14-28(24)22(29)10-9-20-11-13-26-27(20)3/h5-8,11,13,17,21,23H,4,9-10,12,14-16H2,1-3H3/t21?,23-,24-/m0/s1
InChIKeyPJJXIUZWDHRAAO-BCXZNTRWSA-N
XLogP4.29
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one with MolForge

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Related Compounds

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CID 45488337
(2R)-2-methoxy-N-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-phenylacetamide
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CID 126800314
[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone
CID 136583079
N-{[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl}-3-(1-methyl-1H-pyrazol-5-yl)propanamide
CID 120425581
(4R,5R)-1-(4-fluorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
CID 66863117
3-[4-[3-[5-Amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-2-methylbutyl]-5-ethylpyrazol-1-yl]propanamide
CID 123944231
Tert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
CID 137447743
6-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one
CID 166122929
6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one
CID 166123217
6-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one
CID 172154827

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (CID 110154784) is 1-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is CC(C)C1C[C@@]2(CCCN2C(=O)CCc2ccnn2C)CO[C@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is PJJXIUZWDHRAAO-BCXZNTRWSA-N. The full InChI is InChI=1S/C24H32FN3O2/c1-17(2)21-15-24(16-30-23(21)18-5-7-19(25)8-6-18)12-4-14-28(24)22(29)10-9-20-11-13-26-27(20)3/h5-8,11,13,17,21,23H,4,9-10,12,14-16H2,1-3H3/t21?,23-,24-/m0/s1.
What are the key properties of 1-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
1-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 413.54 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 110154784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).