(3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C25H32F3N3O3 — CID 167327773

IUPAC(3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(C1CC(F)(F)C1)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)CC1)OC2=O
InChIInChI=1S/C25H32F3N3O3/c26-19-1-3-20(4-2-19)30-13-11-29(12-14-30)8-5-21-17-24(23(33)34-21)6-9-31(10-7-24)22(32)18-15-25(27,28)16-18/h1-4,18,21H,5-17H2/t21-/m0/s1
InChIKeyMKEGUIDGYARVFL-NRFANRHFSA-N
MW479.54 g/mol
LogP3.31
Rot. Bonds5

About (3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one

(3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 167327773) has the molecular formula C25H32F3N3O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is (3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID167327773
Molecular FormulaC25H32F3N3O3
Molecular Weight479.54 g/mol
Exact Mass479.24
IUPAC Name(3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(C1CC(F)(F)C1)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)CC1)OC2=O
InChIInChI=1S/C25H32F3N3O3/c26-19-1-3-20(4-2-19)30-13-11-29(12-14-30)8-5-21-17-24(23(33)34-21)6-9-31(10-7-24)22(32)18-15-25(27,28)16-18/h1-4,18,21H,5-17H2/t21-/m0/s1
InChIKeyMKEGUIDGYARVFL-NRFANRHFSA-N
XLogP3.31
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 155346944
(3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837559
(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
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 149302733
(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
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-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 153285771
(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 166569374
(3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 151218095

Frequently Asked Questions

What is the IUPAC name of (3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of (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) is (3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for (3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one is O=C(C1CC(F)(F)C1)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)CC1)OC2=O.
What is the InChIKey of (3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is MKEGUIDGYARVFL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32F3N3O3/c26-19-1-3-20(4-2-19)30-13-11-29(12-14-30)8-5-21-17-24(23(33)34-21)6-9-31(10-7-24)22(32)18-15-25(27,28)16-18/h1-4,18,21H,5-17H2/t21-/m0/s1.
What are the key properties of (3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
(3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 479.54 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 167327773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).