8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C19H23ClFN3O2 — CID 46982611

IUPAC8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(C)CCC1=NC2(CCN(C(=O)c3cc(F)cc(Cl)c3)CC2)C(=O)N1
InChIInChI=1S/C19H23ClFN3O2/c1-12(2)3-4-16-22-18(26)19(23-16)5-7-24(8-6-19)17(25)13-9-14(20)11-15(21)10-13/h9-12H,3-8H2,1-2H3,(H,22,23,26)
InChIKeyVTNOYXFMMVLGJD-UHFFFAOYSA-N
MW379.86 g/mol
LogP3.42
Rot. Bonds4

About 8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 46982611) has the molecular formula C19H23ClFN3O2 and a molecular weight of 379.86 g/mol. Its IUPAC name is 8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID46982611
Molecular FormulaC19H23ClFN3O2
Molecular Weight379.86 g/mol
Exact Mass379.15
IUPAC Name8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(C)CCC1=NC2(CCN(C(=O)c3cc(F)cc(Cl)c3)CC2)C(=O)N1
InChIInChI=1S/C19H23ClFN3O2/c1-12(2)3-4-16-22-18(26)19(23-16)5-7-24(8-6-19)17(25)13-9-14(20)11-15(21)10-13/h9-12H,3-8H2,1-2H3,(H,22,23,26)
InChIKeyVTNOYXFMMVLGJD-UHFFFAOYSA-N
XLogP3.42
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Related Compounds

9-(3-chloro-5-fluorobenzoyl)-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72874255
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46413225
(3aR,7aS)-5-(3-chloro-5-fluorobenzoyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120963816
(5-fluoro-3-pyridinyl)-[5-(2-methylpropyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]methanone
CID 72936148
(2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
CID 61053042
8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 175643761
2-(dimethylamino)-8-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118781576
(3-bromo-5-chlorophenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107952407
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 55556424
8-(2H-benzotriazole-5-carbonyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 91782990
(3-bromo-5-chlorophenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 107952405
4-amino-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pentan-1-one
CID 120559752

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 46982611) is 8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CC(C)CCC1=NC2(CCN(C(=O)c3cc(F)cc(Cl)c3)CC2)C(=O)N1.
What is the InChIKey of 8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is VTNOYXFMMVLGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O2/c1-12(2)3-4-16-22-18(26)19(23-16)5-7-24(8-6-19)17(25)13-9-14(20)11-15(21)10-13/h9-12H,3-8H2,1-2H3,(H,22,23,26).
What are the key properties of 8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 379.86 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 46982611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).