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

C25H31FN4O2 — CID 175679938

IUPAC2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(C)COc1ccc(CN(Cc2ccc(F)cc2)C2=NC3(CCNCC3)C(=O)N2)cc1
InChIInChI=1S/C25H31FN4O2/c1-18(2)17-32-22-9-5-20(6-10-22)16-30(15-19-3-7-21(26)8-4-19)24-28-23(31)25(29-24)11-13-27-14-12-25/h3-10,18,27H,11-17H2,1-2H3,(H,28,29,31)
InChIKeySPVUQHPSACKGGC-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.47
Rot. Bonds7

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

2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 175679938) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID175679938
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(C)COc1ccc(CN(Cc2ccc(F)cc2)C2=NC3(CCNCC3)C(=O)N2)cc1
InChIInChI=1S/C25H31FN4O2/c1-18(2)17-32-22-9-5-20(6-10-22)16-30(15-19-3-7-21(26)8-4-19)24-28-23(31)25(29-24)11-13-27-14-12-25/h3-10,18,27H,11-17H2,1-2H3,(H,28,29,31)
InChIKeySPVUQHPSACKGGC-UHFFFAOYSA-N
XLogP3.47
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-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]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 175679938) is 2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-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]-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]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CC(C)COc1ccc(CN(Cc2ccc(F)cc2)C2=NC3(CCNCC3)C(=O)N2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is SPVUQHPSACKGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-18(2)17-32-22-9-5-20(6-10-22)16-30(15-19-3-7-21(26)8-4-19)24-28-23(31)25(29-24)11-13-27-14-12-25/h3-10,18,27H,11-17H2,1-2H3,(H,28,29,31).
What are the key properties of 2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 438.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 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]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 175679938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).