(3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one

C24H35FN4O2 — CID 165177611

IUPAC(3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
SMILESCC(=O)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)C[C@@H]1C)N(C)C2=O
InChIInChI=1S/C24H35FN4O2/c1-18-17-29(21-6-4-20(25)5-7-21)15-14-27(18)11-8-22-16-24(23(31)26(22)3)9-12-28(13-10-24)19(2)30/h4-7,18,22H,8-17H2,1-3H3/t18-,22-/m0/s1
InChIKeyIIMDICBTIGPWIR-AVRDEDQJSA-N
MW430.57 g/mol
LogP2.59
Rot. Bonds4

About (3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one

(3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 165177611) has the molecular formula C24H35FN4O2 and a molecular weight of 430.57 g/mol. Its IUPAC name is (3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
PubChem CID165177611
Molecular FormulaC24H35FN4O2
Molecular Weight430.57 g/mol
Exact Mass430.27
IUPAC Name(3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
SMILESCC(=O)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)C[C@@H]1C)N(C)C2=O
InChIInChI=1S/C24H35FN4O2/c1-18-17-29(21-6-4-20(25)5-7-21)15-14-27(18)11-8-22-16-24(23(31)26(22)3)9-12-28(13-10-24)19(2)30/h4-7,18,22H,8-17H2,1-3H3/t18-,22-/m0/s1
InChIKeyIIMDICBTIGPWIR-AVRDEDQJSA-N
XLogP2.59
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 166569369
(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one
CID 167290826
(3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 167327819
methyl (3R)-3-[2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 167327851
1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide
CID 167290717
methyl N-[2-[(3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]carbamate
CID 167327755
(5R)-3,3-diethyl-5-[2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327841
(3R)-3-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-2-methyl-8-(1,2-oxazol-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 166569314
(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 166569374
3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one
CID 175655038
1-(4-acetylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508298
3-[(4-fluorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 110082482

Frequently Asked Questions

What is the IUPAC name of (3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of (3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one (CID 165177611) is (3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one is CC(=O)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)C[C@@H]1C)N(C)C2=O.
What is the InChIKey of (3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is IIMDICBTIGPWIR-AVRDEDQJSA-N. The full InChI is InChI=1S/C24H35FN4O2/c1-18-17-29(21-6-4-20(25)5-7-21)15-14-27(18)11-8-22-16-24(23(31)26(22)3)9-12-28(13-10-24)19(2)30/h4-7,18,22H,8-17H2,1-3H3/t18-,22-/m0/s1.
What are the key properties of (3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one?
(3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 430.57 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 165177611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).