9-[(4-fluorophenyl)methyl]-1-methyl-4-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one

C20H30FN3O — CID 97373317

IUPAC9-[(4-fluorophenyl)methyl]-1-methyl-4-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCC(C)CN1CCN(C)C2(CCN(Cc3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C20H30FN3O/c1-16(2)14-24-13-12-22(3)20(19(24)25)8-10-23(11-9-20)15-17-4-6-18(21)7-5-17/h4-7,16H,8-15H2,1-3H3
InChIKeyJPRRIKLLKMLWPJ-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.59
Rot. Bonds4

About 9-[(4-fluorophenyl)methyl]-1-methyl-4-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one

9-[(4-fluorophenyl)methyl]-1-methyl-4-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97373317) has the molecular formula C20H30FN3O and a molecular weight of 347.48 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-1-methyl-4-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-1-methyl-4-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97373317
Molecular FormulaC20H30FN3O
Molecular Weight347.48 g/mol
Exact Mass347.24
IUPAC Name9-[(4-fluorophenyl)methyl]-1-methyl-4-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCC(C)CN1CCN(C)C2(CCN(Cc3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C20H30FN3O/c1-16(2)14-24-13-12-22(3)20(19(24)25)8-10-23(11-9-20)15-17-4-6-18(21)7-5-17/h4-7,16H,8-15H2,1-3H3
InChIKeyJPRRIKLLKMLWPJ-UHFFFAOYSA-N
XLogP2.59
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-9-[(4-fluorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155837858
9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155833830
1-methyl-4-(2-methylpropyl)-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 171689835
4,4-difluoro-1-[(4-fluorophenyl)methyl]piperidine
CID 58243431
8-[(4-fluorophenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 27622487
3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane
CID 97370656
1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398782
1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97373388
2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
CID 94753367
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
4-[[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 72930130
4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 155869508

Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-1-methyl-4-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-1-methyl-4-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97373317) is 9-[(4-fluorophenyl)methyl]-1-methyl-4-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-1-methyl-4-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-[(4-fluorophenyl)methyl]-1-methyl-4-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one is CC(C)CN1CCN(C)C2(CCN(Cc3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-1-methyl-4-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is JPRRIKLLKMLWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O/c1-16(2)14-24-13-12-22(3)20(19(24)25)8-10-23(11-9-20)15-17-4-6-18(21)7-5-17/h4-7,16H,8-15H2,1-3H3.
What are the key properties of 9-[(4-fluorophenyl)methyl]-1-methyl-4-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
9-[(4-fluorophenyl)methyl]-1-methyl-4-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 347.48 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluorophenyl)methyl]-1-methyl-4-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97373317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).