(5R)-9-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C20H23FN4O3 — CID 95717146

IUPAC(5R)-9-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCC[C@@]2(CC1)CNC(=O)O2
InChIInChI=1S/C20H23FN4O3/c1-13-17(14(2)25(23-13)16-6-4-15(21)5-7-16)18(26)24-10-3-8-20(9-11-24)12-22-19(27)28-20/h4-7H,3,8-12H2,1-2H3,(H,22,27)/t20-/m1/s1
InChIKeyJRSXXIUMSZBLCA-HXUWFJFHSA-N
MW386.43 g/mol
LogP2.73
Rot. Bonds2

About (5R)-9-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5R)-9-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 95717146) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is (5R)-9-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5R)-9-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID95717146
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name(5R)-9-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCC[C@@]2(CC1)CNC(=O)O2
InChIInChI=1S/C20H23FN4O3/c1-13-17(14(2)25(23-13)16-6-4-15(21)5-7-16)18(26)24-10-3-8-20(9-11-24)12-22-19(27)28-20/h4-7H,3,8-12H2,1-2H3,(H,22,27)/t20-/m1/s1
InChIKeyJRSXXIUMSZBLCA-HXUWFJFHSA-N
XLogP2.73
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-9-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5R)-9-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 95717146) is (5R)-9-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5R)-9-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5R)-9-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCC[C@@]2(CC1)CNC(=O)O2.
What is the InChIKey of (5R)-9-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is JRSXXIUMSZBLCA-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-13-17(14(2)25(23-13)16-6-4-15(21)5-7-16)18(26)24-10-3-8-20(9-11-24)12-22-19(27)28-20/h4-7H,3,8-12H2,1-2H3,(H,22,27)/t20-/m1/s1.
What are the key properties of (5R)-9-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5R)-9-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 386.43 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 95717146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).