7-[(2-fluorophenyl)methyl]-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

C21H25FN4O2 — CID 45172692

IUPAC7-[(2-fluorophenyl)methyl]-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(CCc1cn[nH]c1)N1CCC2(CCCN(Cc3ccccc3F)C2=O)C1
InChIInChI=1S/C21H25FN4O2/c22-18-5-2-1-4-17(18)14-25-10-3-8-21(20(25)28)9-11-26(15-21)19(27)7-6-16-12-23-24-13-16/h1-2,4-5,12-13H,3,6-11,14-15H2,(H,23,24)
InChIKeyCIGHCTRQZDQXTJ-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.52
Rot. Bonds5

About 7-[(2-fluorophenyl)methyl]-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

7-[(2-fluorophenyl)methyl]-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 45172692) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methyl]-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name7-[(2-fluorophenyl)methyl]-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID45172692
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name7-[(2-fluorophenyl)methyl]-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(CCc1cn[nH]c1)N1CCC2(CCCN(Cc3ccccc3F)C2=O)C1
InChIInChI=1S/C21H25FN4O2/c22-18-5-2-1-4-17(18)14-25-10-3-8-21(20(25)28)9-11-26(15-21)19(27)7-6-16-12-23-24-13-16/h1-2,4-5,12-13H,3,6-11,14-15H2,(H,23,24)
InChIKeyCIGHCTRQZDQXTJ-UHFFFAOYSA-N
XLogP2.52
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Sdccgsbi-0117620.P001
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US20240246937, Example 23
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1-[[1-[2,6-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluorophenyl)methyl]-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 7-[(2-fluorophenyl)methyl]-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one (CID 45172692) is 7-[(2-fluorophenyl)methyl]-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 7-[(2-fluorophenyl)methyl]-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 7-[(2-fluorophenyl)methyl]-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one is O=C(CCc1cn[nH]c1)N1CCC2(CCCN(Cc3ccccc3F)C2=O)C1.
What is the InChIKey of 7-[(2-fluorophenyl)methyl]-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is CIGHCTRQZDQXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c22-18-5-2-1-4-17(18)14-25-10-3-8-21(20(25)28)9-11-26(15-21)19(27)7-6-16-12-23-24-13-16/h1-2,4-5,12-13H,3,6-11,14-15H2,(H,23,24).
What are the key properties of 7-[(2-fluorophenyl)methyl]-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one?
7-[(2-fluorophenyl)methyl]-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 384.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluorophenyl)methyl]-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 45172692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).