1-[(4-fluorophenyl)methyl]-8-methyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one

C25H33FN4O2 — CID 22386687

IUPAC1-[(4-fluorophenyl)methyl]-8-methyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESCC(C)COc1ccc(CN2C(=O)NC3(CCN(C)CC3)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H33FN4O2/c1-19(2)18-32-23-10-6-20(7-11-23)16-29-24(31)27-25(12-14-28(3)15-13-25)30(29)17-21-4-8-22(26)9-5-21/h4-11,19H,12-18H2,1-3H3,(H,27,31)
InChIKeyOPHUXWRHANBQOB-UHFFFAOYSA-N
MW440.56 g/mol
LogP4.22
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-8-methyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one

1-[(4-fluorophenyl)methyl]-8-methyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one (PubChem CID 22386687) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-8-methyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-8-methyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
PubChem CID22386687
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Name1-[(4-fluorophenyl)methyl]-8-methyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESCC(C)COc1ccc(CN2C(=O)NC3(CCN(C)CC3)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H33FN4O2/c1-19(2)18-32-23-10-6-20(7-11-23)16-29-24(31)27-25(12-14-28(3)15-13-25)30(29)17-21-4-8-22(26)9-5-21/h4-11,19H,12-18H2,1-3H3,(H,27,31)
InChIKeyOPHUXWRHANBQOB-UHFFFAOYSA-N
XLogP4.22
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551466
4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 22386697
9-ethyl-5-[(4-fluorophenyl)methyl]-4-[[4-(2-methylpropoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one
CID 22386721
1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110551464
N-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-3-[4-(2-methylpropoxy)phenyl]propanamide
CID 58478685
N-[(4-fluorophenyl)methyl]-1-[4-(2-methylpropoxy)phenyl]methanamine
CID 39389632
3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110545402
4-[(4-ethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-9-methyl-2,4,9-triazaspiro[5.5]undecan-3-one
CID 22386751
7-fluoro-4-(3-fluoro-1-methylpiperidin-4-yl)-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,5-dihydro-2,4-benzodiazepin-3-one
CID 166818500
2-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]-N-[[4-(2-methylpropoxy)phenyl]methyl]acetamide
CID 175432407
3-[(4-butoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 22386702

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-8-methyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-8-methyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one (CID 22386687) is 1-[(4-fluorophenyl)methyl]-8-methyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-8-methyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-8-methyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one is CC(C)COc1ccc(CN2C(=O)NC3(CCN(C)CC3)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-8-methyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The InChIKey is OPHUXWRHANBQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-19(2)18-32-23-10-6-20(7-11-23)16-29-24(31)27-25(12-14-28(3)15-13-25)30(29)17-21-4-8-22(26)9-5-21/h4-11,19H,12-18H2,1-3H3,(H,27,31).
What are the key properties of 1-[(4-fluorophenyl)methyl]-8-methyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
1-[(4-fluorophenyl)methyl]-8-methyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one has a molecular weight of 440.56 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-8-methyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one is sourced from PubChem (CID 22386687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).