1-(4-fluorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one

C26H29FN4O2 — CID 157384099

IUPAC1-(4-fluorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1ccc2[nH]c(C(=O)CCCN3CCC4(CC3)C(=O)NCN4c3ccc(F)cc3)cc2c1
InChIInChI=1S/C26H29FN4O2/c1-18-4-9-22-19(15-18)16-23(29-22)24(32)3-2-12-30-13-10-26(11-14-30)25(33)28-17-31(26)21-7-5-20(27)6-8-21/h4-9,15-16,29H,2-3,10-14,17H2,1H3,(H,28,33)
InChIKeyFJTFHNBHGFZDFC-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.01
Rot. Bonds6

About 1-(4-fluorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one

1-(4-fluorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 157384099) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID157384099
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name1-(4-fluorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1ccc2[nH]c(C(=O)CCCN3CCC4(CC3)C(=O)NCN4c3ccc(F)cc3)cc2c1
InChIInChI=1S/C26H29FN4O2/c1-18-4-9-22-19(15-18)16-23(29-22)24(32)3-2-12-30-13-10-26(11-14-30)25(33)28-17-31(26)21-7-5-20(27)6-8-21/h4-9,15-16,29H,2-3,10-14,17H2,1H3,(H,28,33)
InChIKeyFJTFHNBHGFZDFC-UHFFFAOYSA-N
XLogP4.01
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one;1-(3-chlorophenyl)-8-[4-(4-methylphenyl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one;1-(3,4-difluorophenyl)-8-[4-(4-methylphenyl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one;1-(3,4-difluorophenyl)-8-(4-naphthalen-2-yl-4-oxobutyl)-1,3,8-triazaspiro[4.5]decan-4-one;1-(3,4-difluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 160533661
5-fluoro-2-[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)butanoyl]benzenediazonium
CID 10321889
5-fluoro-2-[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)butanoyl]benzenediazonium chloride
CID 10321888
8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 157224254
ethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 12834315
8-butyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 123914569
8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 21453222
2-chloro-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
CID 21428852
8-[3-[2-(4-fluoro-2-methylphenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 20560268
2-amino-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;hydrate;hydrochloride
CID 21428955
8-(2-aminoethyl)-1-(3,4-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 46939133
8-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 22022233

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 1-(4-fluorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 157384099) is 1-(4-fluorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one is Cc1ccc2[nH]c(C(=O)CCCN3CCC4(CC3)C(=O)NCN4c3ccc(F)cc3)cc2c1.
What is the InChIKey of 1-(4-fluorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is FJTFHNBHGFZDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-18-4-9-22-19(15-18)16-23(29-22)24(32)3-2-12-30-13-10-26(11-14-30)25(33)28-17-31(26)21-7-5-20(27)6-8-21/h4-9,15-16,29H,2-3,10-14,17H2,1H3,(H,28,33).
What are the key properties of 1-(4-fluorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one?
1-(4-fluorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 448.54 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 157384099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).