6-[3-(3-fluorophenyl)prop-2-enoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide

C24H26FN3O2 — CID 171134516

IUPAC6-[3-(3-fluorophenyl)prop-2-enoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(NCCc1ccccn1)C1CC12CCN(C(=O)C=Cc1cccc(F)c1)CC2
InChIInChI=1S/C24H26FN3O2/c25-19-5-3-4-18(16-19)7-8-22(29)28-14-10-24(11-15-28)17-21(24)23(30)27-13-9-20-6-1-2-12-26-20/h1-8,12,16,21H,9-11,13-15,17H2,(H,27,30)
InChIKeyQTDBJGYPGDEENN-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.22
Rot. Bonds6

About 6-[3-(3-fluorophenyl)prop-2-enoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide

6-[3-(3-fluorophenyl)prop-2-enoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 171134516) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 6-[3-(3-fluorophenyl)prop-2-enoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name6-[3-(3-fluorophenyl)prop-2-enoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID171134516
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name6-[3-(3-fluorophenyl)prop-2-enoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(NCCc1ccccn1)C1CC12CCN(C(=O)C=Cc1cccc(F)c1)CC2
InChIInChI=1S/C24H26FN3O2/c25-19-5-3-4-18(16-19)7-8-22(29)28-14-10-24(11-15-28)17-21(24)23(30)27-13-9-20-6-1-2-12-26-20/h1-8,12,16,21H,9-11,13-15,17H2,(H,27,30)
InChIKeyQTDBJGYPGDEENN-UHFFFAOYSA-N
XLogP3.22
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-phenylethyl)-6-[(E)-3-phenylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42501832
1-[(E)-3-phenylprop-2-enoyl]-N-(2-pyridin-2-ylethyl)piperidine-4-carboxamide
CID 24644222
6-(2-chlorobenzoyl)-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45165512
(2R)-6-[3-(2-chlorophenyl)propanoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42484153
(2R)-6-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42485071
(2S)-6-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42471005
6-[3-(furan-2-yl)benzoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45209178
6-[[4-(dimethylamino)phenyl]methyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126463050
(2R)-6-[4-(5-methylfuran-2-yl)benzoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 125158207
6-(cyclohex-3-en-1-ylmethyl)-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126465422
N-[(1-phenylcyclopentyl)methyl]-6-(3-phenylprop-2-enoyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 74801916
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-fluorophenyl)prop-2-enoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of 6-[3-(3-fluorophenyl)prop-2-enoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 171134516) is 6-[3-(3-fluorophenyl)prop-2-enoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for 6-[3-(3-fluorophenyl)prop-2-enoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for 6-[3-(3-fluorophenyl)prop-2-enoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide is O=C(NCCc1ccccn1)C1CC12CCN(C(=O)C=Cc1cccc(F)c1)CC2.
What is the InChIKey of 6-[3-(3-fluorophenyl)prop-2-enoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is QTDBJGYPGDEENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2/c25-19-5-3-4-18(16-19)7-8-22(29)28-14-10-24(11-15-28)17-21(24)23(30)27-13-9-20-6-1-2-12-26-20/h1-8,12,16,21H,9-11,13-15,17H2,(H,27,30).
What are the key properties of 6-[3-(3-fluorophenyl)prop-2-enoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide?
6-[3-(3-fluorophenyl)prop-2-enoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-fluorophenyl)prop-2-enoyl]-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 171134516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).