(2R)-4-cyclopropyl-8-(4-fluorobenzoyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one

C18H22FN3O2 — CID 97478695

IUPAC(2R)-4-cyclopropyl-8-(4-fluorobenzoyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC[C@H]1NC2(CCN(C(=O)c3ccc(F)cc3)CC2)N(C2CC2)C1=O
InChIInChI=1S/C18H22FN3O2/c1-12-16(23)22(15-6-7-15)18(20-12)8-10-21(11-9-18)17(24)13-2-4-14(19)5-3-13/h2-5,12,15,20H,6-11H2,1H3/t12-/m1/s1
InChIKeyQSGPEBODHDNFRX-GFCCVEGCSA-N
MW331.39 g/mol
LogP1.74
Rot. Bonds2

About (2R)-4-cyclopropyl-8-(4-fluorobenzoyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one

(2R)-4-cyclopropyl-8-(4-fluorobenzoyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 97478695) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (2R)-4-cyclopropyl-8-(4-fluorobenzoyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2R)-4-cyclopropyl-8-(4-fluorobenzoyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID97478695
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(2R)-4-cyclopropyl-8-(4-fluorobenzoyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC[C@H]1NC2(CCN(C(=O)c3ccc(F)cc3)CC2)N(C2CC2)C1=O
InChIInChI=1S/C18H22FN3O2/c1-12-16(23)22(15-6-7-15)18(20-12)8-10-21(11-9-18)17(24)13-2-4-14(19)5-3-13/h2-5,12,15,20H,6-11H2,1H3/t12-/m1/s1
InChIKeyQSGPEBODHDNFRX-GFCCVEGCSA-N
XLogP1.74
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-benzyl-4-cyclopropyl-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145714
8-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 51070904
1-(4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107161015
8-benzoyl-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823935
(2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145633
(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146100
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
(4-fluorophenyl)-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]methanone
CID 91916416
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36510130
(2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93143579
1-azabicyclo[2.1.0]pentane;(4-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 87786267
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363

Frequently Asked Questions

What is the IUPAC name of (2R)-4-cyclopropyl-8-(4-fluorobenzoyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2R)-4-cyclopropyl-8-(4-fluorobenzoyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 97478695) is (2R)-4-cyclopropyl-8-(4-fluorobenzoyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2R)-4-cyclopropyl-8-(4-fluorobenzoyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2R)-4-cyclopropyl-8-(4-fluorobenzoyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one is C[C@H]1NC2(CCN(C(=O)c3ccc(F)cc3)CC2)N(C2CC2)C1=O.
What is the InChIKey of (2R)-4-cyclopropyl-8-(4-fluorobenzoyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is QSGPEBODHDNFRX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-12-16(23)22(15-6-7-15)18(20-12)8-10-21(11-9-18)17(24)13-2-4-14(19)5-3-13/h2-5,12,15,20H,6-11H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-4-cyclopropyl-8-(4-fluorobenzoyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
(2R)-4-cyclopropyl-8-(4-fluorobenzoyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 331.39 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-cyclopropyl-8-(4-fluorobenzoyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 97478695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).