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

C31H34FN3O3 — CID 15121344

IUPAC8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(2-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccccc1CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C31H34FN3O3/c1-38-29-12-6-5-8-25(29)22-34-23-35(27-9-3-2-4-10-27)31(30(34)37)17-20-33(21-18-31)19-7-11-28(36)24-13-15-26(32)16-14-24/h2-6,8-10,12-16H,7,11,17-23H2,1H3
InChIKeyROIJHJVHNPMWIT-UHFFFAOYSA-N
MW515.63 g/mol
LogP5.14
Rot. Bonds9

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

8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(2-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 15121344) 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-[(2-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(2-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID15121344
Molecular FormulaC31H34FN3O3
Molecular Weight515.63 g/mol
Exact Mass515.26
IUPAC Name8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(2-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccccc1CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C31H34FN3O3/c1-38-29-12-6-5-8-25(29)22-34-23-35(27-9-3-2-4-10-27)31(30(34)37)17-20-33(21-18-31)19-7-11-28(36)24-13-15-26(32)16-14-24/h2-6,8-10,12-16H,7,11,17-23H2,1H3
InChIKeyROIJHJVHNPMWIT-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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Related Compounds

8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-3-(4-methoxy-benzyl)-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 15121345
1-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-5,5-diphenylimidazolidine-2,4-dione
CID 57384073
N,N-diethyl-2-[4-[2-fluoro-4-(2-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055745
(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylbenzoyl)piperazin-2-one
CID 122600832
1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546802
1,3,8-Triazaspiro(4.5)decan-4-one, 8-(2-(2-benzofuranyl)ethyl)-3-methyl-1-phenyl-
CID 297017
4-(4-Fluorophenyl)piperazinyl 2-phenoxyphenyl ketone
CID 1927630
3-[(5-Acetyl-2-methoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 2998517
(5R)-9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-2,9-diazaspiro[4.5]decane-2-carboxamide
CID 3235536
N-cyclohexyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 3403259
N-(cyclohexylmethyl)-2-[8-(4-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 3517606
8-[6-(4-Oxo-2-phenyl-4H-chromen-6-yloxy)-hexyl]-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 14982981

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(2-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(2-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 15121344) is 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(2-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-[(2-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(2-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1ccccc1CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(2-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is ROIJHJVHNPMWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O3/c1-38-29-12-6-5-8-25(29)22-34-23-35(27-9-3-2-4-10-27)31(30(34)37)17-20-33(21-18-31)19-7-11-28(36)24-13-15-26(32)16-14-24/h2-6,8-10,12-16H,7,11,17-23H2,1H3.
What are the key properties of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(2-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(2-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-[(2-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 15121344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).