8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(2-methylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C27H34FN3O2 — CID 15121347

IUPAC8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(2-methylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C27H34FN3O2/c1-21(2)19-30-20-31(24-7-4-3-5-8-24)27(26(30)33)14-17-29(18-15-27)16-6-9-25(32)22-10-12-23(28)13-11-22/h3-5,7-8,10-13,21H,6,9,14-20H2,1-2H3
InChIKeyZQBJFINZRZWLFI-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.59
Rot. Bonds8

About 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(2-methylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(2-methylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 15121347) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(2-methylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(2-methylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID15121347
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(2-methylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C27H34FN3O2/c1-21(2)19-30-20-31(24-7-4-3-5-8-24)27(26(30)33)14-17-29(18-15-27)16-6-9-25(32)22-10-12-23(28)13-11-22/h3-5,7-8,10-13,21H,6,9,14-20H2,1-2H3
InChIKeyZQBJFINZRZWLFI-UHFFFAOYSA-N
XLogP4.59
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 3168
Spiperone
CID 5265
Benperidol
CID 16363
N-Methylspiroperidol
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Dpc-168
CID 11227406
1,3,8-Triazaspiro(4.5)decan-4-one, 8-(4-(p-fluorophenyl)butyl)-1-phenyl-
CID 120580
3,4-Difluoro-N-{2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-YL]ethyl}benzamide
CID 53393916
2'-Iodospiperone
CID 128389
Fluspiperone
CID 166535
1-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)-3,3-dimethylindolin-2-one hydrochloride
CID 11957576
Spiperone hydrochloride
CID 11957687
(S)-4-bromo-N-(1-(1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl)benzamide
CID 56593054

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(2-methylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(2-methylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 15121347) is 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(2-methylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(2-methylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(2-methylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC(C)CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(2-methylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is ZQBJFINZRZWLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-21(2)19-30-20-31(24-7-4-3-5-8-24)27(26(30)33)14-17-29(18-15-27)16-6-9-25(32)22-10-12-23(28)13-11-22/h3-5,7-8,10-13,21H,6,9,14-20H2,1-2H3.
What are the key properties of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(2-methylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(2-methylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 451.59 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(2-methylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 15121347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).