8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

C22H28ClFN2O5 — CID 172909805

IUPAC8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
SMILESO=C(Cc1ccc(F)cc1Cl)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.O=CO
InChIInChI=1S/C21H26ClFN2O3.CH2O2/c22-18-12-16(23)4-3-15(18)11-19(26)25-9-5-21(6-10-25)13-17(28-20(21)27)14-24-7-1-2-8-24;2-1-3/h3-4,12,17H,1-2,5-11,13-14H2;1H,(H,2,3)
InChIKeyPYDCOTSBVDBADN-UHFFFAOYSA-N
MW454.93 g/mol
LogP2.74
Rot. Bonds4

About 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (PubChem CID 172909805) has the molecular formula C22H28ClFN2O5 and a molecular weight of 454.93 g/mol. Its IUPAC name is 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.

Molecular Properties

Compound Name8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
PubChem CID172909805
Molecular FormulaC22H28ClFN2O5
Molecular Weight454.93 g/mol
Exact Mass454.17
IUPAC Name8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
SMILESO=C(Cc1ccc(F)cc1Cl)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.O=CO
InChIInChI=1S/C21H26ClFN2O3.CH2O2/c22-18-12-16(23)4-3-15(18)11-19(26)25-9-5-21(6-10-25)13-17(28-20(21)27)14-24-7-1-2-8-24;2-1-3/h3-4,12,17H,1-2,5-11,13-14H2;1H,(H,2,3)
InChIKeyPYDCOTSBVDBADN-UHFFFAOYSA-N
XLogP2.74
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

formic acid;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172896975
8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172912421
formic acid;8-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172912410
8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172912595
formic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide
CID 172909926
8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172667141
N-[4-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]phenyl]butanamide
CID 172664145
8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172659816
8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 175643761
methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate
CID 172665315
8-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172655687
formic acid;methyl 6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-4-carboxylate
CID 172897109

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The IUPAC name of 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (CID 172909805) is 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.
What is the SMILES notation for 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The canonical SMILES for 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is O=C(Cc1ccc(F)cc1Cl)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.O=CO.
What is the InChIKey of 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The InChIKey is PYDCOTSBVDBADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O3.CH2O2/c22-18-12-16(23)4-3-15(18)11-19(26)25-9-5-21(6-10-25)13-17(28-20(21)27)14-24-7-1-2-8-24;2-1-3/h3-4,12,17H,1-2,5-11,13-14H2;1H,(H,2,3).
What are the key properties of 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid has a molecular weight of 454.93 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is sourced from PubChem (CID 172909805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).