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

C31H34FN3O3 — CID 15121345

IUPAC8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc(CN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)cc1
InChIInChI=1S/C31H34FN3O3/c1-38-28-15-9-24(10-16-28)22-34-23-35(27-6-3-2-4-7-27)31(30(34)37)17-20-33(21-18-31)19-5-8-29(36)25-11-13-26(32)14-12-25/h2-4,6-7,9-16H,5,8,17-23H2,1H3
InChIKeyARMCHIDXFRTTKY-UHFFFAOYSA-N
MW515.63 g/mol
LogP5.14
Rot. Bonds9

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

8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 15121345) has the molecular formula C31H34FN3O3 and a molecular weight of 515.63 g/mol. Its IUPAC name is 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID15121345
Molecular FormulaC31H34FN3O3
Molecular Weight515.63 g/mol
Exact Mass515.26
IUPAC Name8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc(CN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)cc1
InChIInChI=1S/C31H34FN3O3/c1-38-28-15-9-24(10-16-28)22-34-23-35(27-6-3-2-4-7-27)31(30(34)37)17-20-33(21-18-31)19-5-8-29(36)25-11-13-26(32)14-12-25/h2-4,6-7,9-16H,5,8,17-23H2,1H3
InChIKeyARMCHIDXFRTTKY-UHFFFAOYSA-N
XLogP5.14
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 15121345) is 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1ccc(CN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)cc1.
What is the InChIKey of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is ARMCHIDXFRTTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O3/c1-38-28-15-9-24(10-16-28)22-34-23-35(27-6-3-2-4-7-27)31(30(34)37)17-20-33(21-18-31)19-5-8-29(36)25-11-13-26(32)14-12-25/h2-4,6-7,9-16H,5,8,17-23H2,1H3.
What are the key properties of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 515.63 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 15121345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).