(6S)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-8-methyl-2,8-diazaspiro[5.6]dodec-10-en-7-one

C23H29FN4O — CID 125006927

IUPAC(6S)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-8-methyl-2,8-diazaspiro[5.6]dodec-10-en-7-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CN1CCC[C@]2(CC=CCN(C)C2=O)C1
InChIInChI=1S/C23H29FN4O/c1-17-21(18(2)28(25-17)20-9-7-19(24)8-10-20)15-27-14-6-12-23(16-27)11-4-5-13-26(3)22(23)29/h4-5,7-10H,6,11-16H2,1-3H3/t23-/m1/s1
InChIKeyUJTQDOZBSYTMEK-HSZRJFAPSA-N
MW396.51 g/mol
LogP3.63
Rot. Bonds3

About (6S)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-8-methyl-2,8-diazaspiro[5.6]dodec-10-en-7-one

(6S)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-8-methyl-2,8-diazaspiro[5.6]dodec-10-en-7-one (PubChem CID 125006927) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is (6S)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-8-methyl-2,8-diazaspiro[5.6]dodec-10-en-7-one.

Molecular Properties

Compound Name(6S)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-8-methyl-2,8-diazaspiro[5.6]dodec-10-en-7-one
PubChem CID125006927
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name(6S)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-8-methyl-2,8-diazaspiro[5.6]dodec-10-en-7-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CN1CCC[C@]2(CC=CCN(C)C2=O)C1
InChIInChI=1S/C23H29FN4O/c1-17-21(18(2)28(25-17)20-9-7-19(24)8-10-20)15-27-14-6-12-23(16-27)11-4-5-13-26(3)22(23)29/h4-5,7-10H,6,11-16H2,1-3H3/t23-/m1/s1
InChIKeyUJTQDOZBSYTMEK-HSZRJFAPSA-N
XLogP3.63
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120781124
2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,8-diazaspiro[4.5]decane
CID 120907365
1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110075086
(2R)-1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]piperidine-2-carboxamide
CID 97332136
(2S)-1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]piperidine-2-carboxamide
CID 97332137
1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 74231498
(3aS,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 163315930
1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 47814711
methyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate
CID 97160592
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane
CID 120908289
N-cyclopentyl-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 46489384
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one
CID 162630917

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-8-methyl-2,8-diazaspiro[5.6]dodec-10-en-7-one?
The IUPAC name of (6S)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-8-methyl-2,8-diazaspiro[5.6]dodec-10-en-7-one (CID 125006927) is (6S)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-8-methyl-2,8-diazaspiro[5.6]dodec-10-en-7-one.
What is the SMILES notation for (6S)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-8-methyl-2,8-diazaspiro[5.6]dodec-10-en-7-one?
The canonical SMILES for (6S)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-8-methyl-2,8-diazaspiro[5.6]dodec-10-en-7-one is Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCC[C@]2(CC=CCN(C)C2=O)C1.
What is the InChIKey of (6S)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-8-methyl-2,8-diazaspiro[5.6]dodec-10-en-7-one?
The InChIKey is UJTQDOZBSYTMEK-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-17-21(18(2)28(25-17)20-9-7-19(24)8-10-20)15-27-14-6-12-23(16-27)11-4-5-13-26(3)22(23)29/h4-5,7-10H,6,11-16H2,1-3H3/t23-/m1/s1.
What are the key properties of (6S)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-8-methyl-2,8-diazaspiro[5.6]dodec-10-en-7-one?
(6S)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-8-methyl-2,8-diazaspiro[5.6]dodec-10-en-7-one has a molecular weight of 396.51 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-8-methyl-2,8-diazaspiro[5.6]dodec-10-en-7-one is sourced from PubChem (CID 125006927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).