(2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide

C23H29FN2O2 — CID 42501309

IUPAC(2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(NCCC1=CCCCC1)[C@H]1CC12CCN(C(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C23H29FN2O2/c24-19-8-6-18(7-9-19)22(28)26-14-11-23(12-15-26)16-20(23)21(27)25-13-10-17-4-2-1-3-5-17/h4,6-9,20H,1-3,5,10-16H2,(H,25,27)/t20-/m1/s1
InChIKeyGDMJHXUYKKAMAG-HXUWFJFHSA-N
MW384.50 g/mol
LogP4.07
Rot. Bonds5

About (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 42501309) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID42501309
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(NCCC1=CCCCC1)[C@H]1CC12CCN(C(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C23H29FN2O2/c24-19-8-6-18(7-9-19)22(28)26-14-11-23(12-15-26)16-20(23)21(27)25-13-10-17-4-2-1-3-5-17/h4,6-9,20H,1-3,5,10-16H2,(H,25,27)/t20-/m1/s1
InChIKeyGDMJHXUYKKAMAG-HXUWFJFHSA-N
XLogP4.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42501310
N-[2-(cyclohexen-1-yl)ethyl]-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45200060
N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45198979
N-[2-(cyclohexen-1-yl)ethyl]-6-[(5-ethylfuran-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126462412
(2R)-6-[4-(4-fluorophenyl)benzoyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 26282918
6-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45210638
N-[2-(cyclohexen-1-yl)ethyl]-6-[(E)-3-phenylprop-2-enyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45171503
6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45226153
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 26345003
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044848
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-ethylpiperazine-1-carbonyl)benzamide
CID 109045001
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 20964283

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 42501309) is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide is O=C(NCCC1=CCCCC1)[C@H]1CC12CCN(C(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is GDMJHXUYKKAMAG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29FN2O2/c24-19-8-6-18(7-9-19)22(28)26-14-11-23(12-15-26)16-20(23)21(27)25-13-10-17-4-2-1-3-5-17/h4,6-9,20H,1-3,5,10-16H2,(H,25,27)/t20-/m1/s1.
What are the key properties of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 42501309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).