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

C29H30FN3O2 — CID 93143579

IUPAC(2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)N[C@@H](Cc2ccccc2)C(=O)N3Cc2ccc(F)cc2)cc1
InChIInChI=1S/C29H30FN3O2/c1-21-7-11-24(12-8-21)27(34)32-17-15-29(16-18-32)31-26(19-22-5-3-2-4-6-22)28(35)33(29)20-23-9-13-25(30)14-10-23/h2-14,26,31H,15-20H2,1H3/t26-/m0/s1
InChIKeyBYPYOEBUCBHDJZ-SANMLTNESA-N
MW471.58 g/mol
LogP4.31
Rot. Bonds5

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

(2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93143579) has the molecular formula C29H30FN3O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is (2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93143579
Molecular FormulaC29H30FN3O2
Molecular Weight471.58 g/mol
Exact Mass471.23
IUPAC Name(2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)N[C@@H](Cc2ccccc2)C(=O)N3Cc2ccc(F)cc2)cc1
InChIInChI=1S/C29H30FN3O2/c1-21-7-11-24(12-8-21)27(34)32-17-15-29(16-18-32)31-26(19-22-5-3-2-4-6-22)28(35)33(29)20-23-9-13-25(30)14-10-23/h2-14,26,31H,15-20H2,1H3/t26-/m0/s1
InChIKeyBYPYOEBUCBHDJZ-SANMLTNESA-N
XLogP4.31
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-benzyl-8-(4-chlorobenzoyl)-4-[(4-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165898
(2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165685
(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146333
2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
CID 87595185
ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
CID 90787183
(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one;(2S)-2,4-dibenzyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 161391128
2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 51070876
(2R)-2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 93145796
ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
CID 91387809
2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 11634056
4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 68842483
1-benzyl-8-(4-fluorobenzoyl)-1,8-diazaspiro[4.5]decan-2-one
CID 42371262

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 93143579) is (2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one is Cc1ccc(C(=O)N2CCC3(CC2)N[C@@H](Cc2ccccc2)C(=O)N3Cc2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is BYPYOEBUCBHDJZ-SANMLTNESA-N. The full InChI is InChI=1S/C29H30FN3O2/c1-21-7-11-24(12-8-21)27(34)32-17-15-29(16-18-32)31-26(19-22-5-3-2-4-6-22)28(35)33(29)20-23-9-13-25(30)14-10-23/h2-14,26,31H,15-20H2,1H3/t26-/m0/s1.
What are the key properties of (2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
(2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 471.58 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93143579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).