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

C24H35FN4O3 — CID 166569369

IUPACmethyl (3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)C[C@@H]1C)N(C)C2=O
InChIInChI=1S/C24H35FN4O3/c1-18-17-29(20-6-4-19(25)5-7-20)15-14-27(18)11-8-21-16-24(22(30)26(21)2)9-12-28(13-10-24)23(31)32-3/h4-7,18,21H,8-17H2,1-3H3/t18-,21-/m0/s1
InChIKeyYMZCHBTYQLNAIW-RXVVDRJESA-N
MW446.57 g/mol
LogP2.81
Rot. Bonds4

About 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

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 (PubChem CID 166569369) has the molecular formula C24H35FN4O3 and a molecular weight of 446.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID166569369
Molecular FormulaC24H35FN4O3
Molecular Weight446.57 g/mol
Exact Mass446.27
IUPAC Namemethyl (3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)C[C@@H]1C)N(C)C2=O
InChIInChI=1S/C24H35FN4O3/c1-18-17-29(20-6-4-19(25)5-7-20)15-14-27(18)11-8-21-16-24(22(30)26(21)2)9-12-28(13-10-24)23(31)32-3/h4-7,18,21H,8-17H2,1-3H3/t18-,21-/m0/s1
InChIKeyYMZCHBTYQLNAIW-RXVVDRJESA-N
XLogP2.81
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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
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
(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
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
(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
(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
1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide
CID 167290717
tert-butyl (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 146252540
(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 166569374
methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate
CID 94819887
ethyl N-[2-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]carbamate
CID 166569463

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)C[C@@H]1C)N(C)C2=O.
What is the InChIKey of 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?
The InChIKey is YMZCHBTYQLNAIW-RXVVDRJESA-N. The full InChI is InChI=1S/C24H35FN4O3/c1-18-17-29(20-6-4-19(25)5-7-20)15-14-27(18)11-8-21-16-24(22(30)26(21)2)9-12-28(13-10-24)23(31)32-3/h4-7,18,21H,8-17H2,1-3H3/t18-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 446.57 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166569369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).