(3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one

C24H34FN3O3 — CID 167327819

IUPAC(3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCCC(=O)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)C[C@@H]1C)OC2=O
InChIInChI=1S/C24H34FN3O3/c1-3-22(29)27-12-9-24(10-13-27)16-21(31-23(24)30)8-11-26-14-15-28(17-18(26)2)20-6-4-19(25)5-7-20/h4-7,18,21H,3,8-17H2,1-2H3/t18-,21-/m0/s1
InChIKeyXECVAIVDUOSGBQ-RXVVDRJESA-N
MW431.55 g/mol
LogP3.06
Rot. Bonds5

About (3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one

(3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 167327819) has the molecular formula C24H34FN3O3 and a molecular weight of 431.55 g/mol. Its IUPAC name is (3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID167327819
Molecular FormulaC24H34FN3O3
Molecular Weight431.55 g/mol
Exact Mass431.26
IUPAC Name(3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCCC(=O)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)C[C@@H]1C)OC2=O
InChIInChI=1S/C24H34FN3O3/c1-3-22(29)27-12-9-24(10-13-27)16-21(31-23(24)30)8-11-26-14-15-28(17-18(26)2)20-6-4-19(25)5-7-20/h4-7,18,21H,3,8-17H2,1-2H3/t18-,21-/m0/s1
InChIKeyXECVAIVDUOSGBQ-RXVVDRJESA-N
XLogP3.06
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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)-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
(3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 167327773
(3R)-8-(azetidine-2-carbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 167327835
N-[1-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopropyl]acetamide
CID 167327855
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
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 155346944
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide
CID 167290717
(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(E)-2-oxohept-5-enylidene]-2-oxaspiro[4.6]undecan-1-one
CID 156741475

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of (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) is (3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for (3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one is CCC(=O)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)C[C@@H]1C)OC2=O.
What is the InChIKey of (3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is XECVAIVDUOSGBQ-RXVVDRJESA-N. The full InChI is InChI=1S/C24H34FN3O3/c1-3-22(29)27-12-9-24(10-13-27)16-21(31-23(24)30)8-11-26-14-15-28(17-18(26)2)20-6-4-19(25)5-7-20/h4-7,18,21H,3,8-17H2,1-2H3/t18-,21-/m0/s1.
What are the key properties of (3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one?
(3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 431.55 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 167327819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).