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

C26H34FN3O2 — CID 175679900

IUPAC(3S)-4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-2-one
SMILESCC(C)COc1ccc(C[C@H]2C(=O)NC3(CCN(C)CC3)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H34FN3O2/c1-19(2)18-32-23-10-6-20(7-11-23)16-24-25(31)28-26(12-14-29(3)15-13-26)30(24)17-21-4-8-22(27)9-5-21/h4-11,19,24H,12-18H2,1-3H3,(H,28,31)/t24-/m0/s1
InChIKeyDTGQJRWLRXEGQR-DEOSSOPVSA-N
MW439.58 g/mol
LogP3.83
Rot. Bonds7

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

(3S)-4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-2-one (PubChem CID 175679900) has the molecular formula C26H34FN3O2 and a molecular weight of 439.58 g/mol. Its IUPAC name is (3S)-4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(3S)-4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-2-one
PubChem CID175679900
Molecular FormulaC26H34FN3O2
Molecular Weight439.58 g/mol
Exact Mass439.26
IUPAC Name(3S)-4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-2-one
SMILESCC(C)COc1ccc(C[C@H]2C(=O)NC3(CCN(C)CC3)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H34FN3O2/c1-19(2)18-32-23-10-6-20(7-11-23)16-24-25(31)28-26(12-14-29(3)15-13-26)30(24)17-21-4-8-22(27)9-5-21/h4-11,19,24H,12-18H2,1-3H3,(H,28,31)/t24-/m0/s1
InChIKeyDTGQJRWLRXEGQR-DEOSSOPVSA-N
XLogP3.83
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-2-one (CID 175679900) is (3S)-4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for (3S)-4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for (3S)-4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-2-one is CC(C)COc1ccc(C[C@H]2C(=O)NC3(CCN(C)CC3)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of (3S)-4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-2-one?
The InChIKey is DTGQJRWLRXEGQR-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H34FN3O2/c1-19(2)18-32-23-10-6-20(7-11-23)16-24-25(31)28-26(12-14-29(3)15-13-26)30(24)17-21-4-8-22(27)9-5-21/h4-11,19,24H,12-18H2,1-3H3,(H,28,31)/t24-/m0/s1.
What are the key properties of (3S)-4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-2-one?
(3S)-4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-2-one has a molecular weight of 439.58 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 175679900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).