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

C24H32FN3O2 — CID 110154785

IUPAC1-[(5S,7S,8R)-8-(3-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]1c1cccc(F)c1
InChIInChI=1S/C24H32FN3O2/c1-17(2)21-15-24(16-30-23(21)18-6-4-7-19(25)14-18)11-5-13-28(24)22(29)9-8-20-10-12-26-27(20)3/h4,6-7,10,12,14,17,21,23H,5,8-9,11,13,15-16H2,1-3H3/t21?,23-,24-/m0/s1
InChIKeyQCVJNCRDLRVRHG-BCXZNTRWSA-N
MW413.54 g/mol
LogP4.29
Rot. Bonds5

About 1-[(5S,7S,8R)-8-(3-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-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 110154785) has the molecular formula C24H32FN3O2 and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-[(5S,7S,8R)-8-(3-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-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID110154785
Molecular FormulaC24H32FN3O2
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Name1-[(5S,7S,8R)-8-(3-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]1c1cccc(F)c1
InChIInChI=1S/C24H32FN3O2/c1-17(2)21-15-24(16-30-23(21)18-6-4-7-19(25)14-18)11-5-13-28(24)22(29)9-8-20-10-12-26-27(20)3/h4,6-7,10,12,14,17,21,23H,5,8-9,11,13,15-16H2,1-3H3/t21?,23-,24-/m0/s1
InChIKeyQCVJNCRDLRVRHG-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-(3-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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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7S,8R)-8-(3-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-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (CID 110154785) is 1-[(5S,7S,8R)-8-(3-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-(3-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-(3-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]1c1cccc(F)c1.
What is the InChIKey of 1-[(5S,7S,8R)-8-(3-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 QCVJNCRDLRVRHG-BCXZNTRWSA-N. The full InChI is InChI=1S/C24H32FN3O2/c1-17(2)21-15-24(16-30-23(21)18-6-4-7-19(25)14-18)11-5-13-28(24)22(29)9-8-20-10-12-26-27(20)3/h4,6-7,10,12,14,17,21,23H,5,8-9,11,13,15-16H2,1-3H3/t21?,23-,24-/m0/s1.
What are the key properties of 1-[(5S,7S,8R)-8-(3-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-(3-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-(3-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 110154785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).