(2S)-2-benzyl-8-(2-fluorobenzoyl)-4-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one

C24H28FN3O2 — CID 93145384

IUPAC(2S)-2-benzyl-8-(2-fluorobenzoyl)-4-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)N1C(=O)[C@H](Cc2ccccc2)NC12CCN(C(=O)c1ccccc1F)CC2
InChIInChI=1S/C24H28FN3O2/c1-17(2)28-23(30)21(16-18-8-4-3-5-9-18)26-24(28)12-14-27(15-13-24)22(29)19-10-6-7-11-20(19)25/h3-11,17,21,26H,12-16H2,1-2H3/t21-/m0/s1
InChIKeyLNENSWHCJCIBPS-NRFANRHFSA-N
MW409.51 g/mol
LogP3.21
Rot. Bonds4

About (2S)-2-benzyl-8-(2-fluorobenzoyl)-4-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one

(2S)-2-benzyl-8-(2-fluorobenzoyl)-4-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93145384) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is (2S)-2-benzyl-8-(2-fluorobenzoyl)-4-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-2-benzyl-8-(2-fluorobenzoyl)-4-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93145384
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name(2S)-2-benzyl-8-(2-fluorobenzoyl)-4-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)N1C(=O)[C@H](Cc2ccccc2)NC12CCN(C(=O)c1ccccc1F)CC2
InChIInChI=1S/C24H28FN3O2/c1-17(2)28-23(30)21(16-18-8-4-3-5-9-18)26-24(28)12-14-27(15-13-24)22(29)19-10-6-7-11-20(19)25/h3-11,17,21,26H,12-16H2,1-2H3/t21-/m0/s1
InChIKeyLNENSWHCJCIBPS-NRFANRHFSA-N
XLogP3.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-8-(2-fluorobenzoyl)-4-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-2-benzyl-8-(2-fluorobenzoyl)-4-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one (CID 93145384) is (2S)-2-benzyl-8-(2-fluorobenzoyl)-4-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-2-benzyl-8-(2-fluorobenzoyl)-4-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-2-benzyl-8-(2-fluorobenzoyl)-4-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one is CC(C)N1C(=O)[C@H](Cc2ccccc2)NC12CCN(C(=O)c1ccccc1F)CC2.
What is the InChIKey of (2S)-2-benzyl-8-(2-fluorobenzoyl)-4-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is LNENSWHCJCIBPS-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-17(2)28-23(30)21(16-18-8-4-3-5-9-18)26-24(28)12-14-27(15-13-24)22(29)19-10-6-7-11-20(19)25/h3-11,17,21,26H,12-16H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-2-benzyl-8-(2-fluorobenzoyl)-4-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
(2S)-2-benzyl-8-(2-fluorobenzoyl)-4-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 409.51 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-8-(2-fluorobenzoyl)-4-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93145384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).