2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C26H33FN4O2 — CID 175679937

IUPAC2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(C)COc1ccc(CN(Cc2ccc(F)cc2)C2=NC3(CCN(C)CC3)C(=O)N2)cc1
InChIInChI=1S/C26H33FN4O2/c1-19(2)18-33-23-10-6-21(7-11-23)17-31(16-20-4-8-22(27)9-5-20)25-28-24(32)26(29-25)12-14-30(3)15-13-26/h4-11,19H,12-18H2,1-3H3,(H,28,29,32)
InChIKeyYCWYDHHAFGDHQY-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.81
Rot. Bonds7

About 2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 175679937) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID175679937
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC Name2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(C)COc1ccc(CN(Cc2ccc(F)cc2)C2=NC3(CCN(C)CC3)C(=O)N2)cc1
InChIInChI=1S/C26H33FN4O2/c1-19(2)18-33-23-10-6-21(7-11-23)17-31(16-20-4-8-22(27)9-5-20)25-28-24(32)26(29-25)12-14-30(3)15-13-26/h4-11,19H,12-18H2,1-3H3,(H,28,29,32)
InChIKeyYCWYDHHAFGDHQY-UHFFFAOYSA-N
XLogP3.81
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pimavanserin
CID 10071196
1-[1-[2-(Dimethylamino)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 163778154
2-[4-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methylcarbamoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide
CID 168288167
1-[(4-Fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 69406773
4-[(1R)-1-(4-methoxyphenyl)ethyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 146363986
1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 137520118
1-(1-Acetylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 156018835
1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 157069549
(3S)-4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-2-one
CID 175679900
1-[(4-Fluorophenyl)methyl]-9-methyl-2-[[4-(2-methylpropoxy)phenyl]methylimino]-1,3,9-triazaspiro[5.5]undecan-4-one
CID 175679902
N-[(4-fluorophenyl)methyl]-8-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-oxa-1,8-diazaspiro[4.5]dec-1-en-2-amine
CID 175679936
2-[(4-Fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 175679938

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 175679937) is 2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CC(C)COc1ccc(CN(Cc2ccc(F)cc2)C2=NC3(CCN(C)CC3)C(=O)N2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is YCWYDHHAFGDHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-19(2)18-33-23-10-6-21(7-11-23)17-31(16-20-4-8-22(27)9-5-20)25-28-24(32)26(29-25)12-14-30(3)15-13-26/h4-11,19H,12-18H2,1-3H3,(H,28,29,32).
What are the key properties of 2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 452.57 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 175679937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).