8-(5-chloro-3-fluoro-2-pyridinyl)-2-(3-methylbut-2-enyl)-2,8-diazaspiro[4.5]decan-3-one

C18H23ClFN3O — CID 72899729

IUPAC8-(5-chloro-3-fluoro-2-pyridinyl)-2-(3-methylbut-2-enyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESCC(C)=CCN1CC2(CCN(c3ncc(Cl)cc3F)CC2)CC1=O
InChIInChI=1S/C18H23ClFN3O/c1-13(2)3-6-23-12-18(10-16(23)24)4-7-22(8-5-18)17-15(20)9-14(19)11-21-17/h3,9,11H,4-8,10,12H2,1-2H3
InChIKeyGNRWQRHVDMLWRU-UHFFFAOYSA-N
MW351.85 g/mol
LogP3.66
Rot. Bonds3

About 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(3-methylbut-2-enyl)-2,8-diazaspiro[4.5]decan-3-one

8-(5-chloro-3-fluoro-2-pyridinyl)-2-(3-methylbut-2-enyl)-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 72899729) has the molecular formula C18H23ClFN3O and a molecular weight of 351.85 g/mol. Its IUPAC name is 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(3-methylbut-2-enyl)-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(5-chloro-3-fluoro-2-pyridinyl)-2-(3-methylbut-2-enyl)-2,8-diazaspiro[4.5]decan-3-one
PubChem CID72899729
Molecular FormulaC18H23ClFN3O
Molecular Weight351.85 g/mol
Exact Mass351.15
IUPAC Name8-(5-chloro-3-fluoro-2-pyridinyl)-2-(3-methylbut-2-enyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESCC(C)=CCN1CC2(CCN(c3ncc(Cl)cc3F)CC2)CC1=O
InChIInChI=1S/C18H23ClFN3O/c1-13(2)3-6-23-12-18(10-16(23)24)4-7-22(8-5-18)17-15(20)9-14(19)11-21-17/h3,9,11H,4-8,10,12H2,1-2H3
InChIKeyGNRWQRHVDMLWRU-UHFFFAOYSA-N
XLogP3.66
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.85
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(3-methylbut-2-enyl)-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(3-methylbut-2-enyl)-2,8-diazaspiro[4.5]decan-3-one (CID 72899729) is 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(3-methylbut-2-enyl)-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(3-methylbut-2-enyl)-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(3-methylbut-2-enyl)-2,8-diazaspiro[4.5]decan-3-one is CC(C)=CCN1CC2(CCN(c3ncc(Cl)cc3F)CC2)CC1=O.
What is the InChIKey of 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(3-methylbut-2-enyl)-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is GNRWQRHVDMLWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3O/c1-13(2)3-6-23-12-18(10-16(23)24)4-7-22(8-5-18)17-15(20)9-14(19)11-21-17/h3,9,11H,4-8,10,12H2,1-2H3.
What are the key properties of 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(3-methylbut-2-enyl)-2,8-diazaspiro[4.5]decan-3-one?
8-(5-chloro-3-fluoro-2-pyridinyl)-2-(3-methylbut-2-enyl)-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 351.85 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(3-methylbut-2-enyl)-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 72899729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).