5-ethyl-8-(2-fluoroethyl)-9-(5-methylidenehept-6-enyl)-2,3,4,5,6,7,7a,8-octahydro-1H-2-benzazonin-10-amine

C24H39FN2 — CID 134449612

IUPAC5-ethyl-8-(2-fluoroethyl)-9-(5-methylidenehept-6-enyl)-2,3,4,5,6,7,7a,8-octahydro-1H-2-benzazonin-10-amine
SMILESC=CC(=C)CCCCC1=C(N)C=C2CNCCC(CC)CCC2C1CCF
InChIInChI=1S/C24H39FN2/c1-4-18(3)8-6-7-9-23-22(12-14-25)21-11-10-19(5-2)13-15-27-17-20(21)16-24(23)26/h4,16,19,21-22,27H,1,3,5-15,17,26H2,2H3
InChIKeyKEMWTMWMQJSQNH-UHFFFAOYSA-N
MW374.59 g/mol
LogP5.83
Rot. Bonds9

About 5-ethyl-8-(2-fluoroethyl)-9-(5-methylidenehept-6-enyl)-2,3,4,5,6,7,7a,8-octahydro-1H-2-benzazonin-10-amine

5-ethyl-8-(2-fluoroethyl)-9-(5-methylidenehept-6-enyl)-2,3,4,5,6,7,7a,8-octahydro-1H-2-benzazonin-10-amine (PubChem CID 134449612) has the molecular formula C24H39FN2 and a molecular weight of 374.59 g/mol. Its IUPAC name is 5-ethyl-8-(2-fluoroethyl)-9-(5-methylidenehept-6-enyl)-2,3,4,5,6,7,7a,8-octahydro-1H-2-benzazonin-10-amine.

Molecular Properties

Compound Name5-ethyl-8-(2-fluoroethyl)-9-(5-methylidenehept-6-enyl)-2,3,4,5,6,7,7a,8-octahydro-1H-2-benzazonin-10-amine
PubChem CID134449612
Molecular FormulaC24H39FN2
Molecular Weight374.59 g/mol
Exact Mass374.31
IUPAC Name5-ethyl-8-(2-fluoroethyl)-9-(5-methylidenehept-6-enyl)-2,3,4,5,6,7,7a,8-octahydro-1H-2-benzazonin-10-amine
SMILESC=CC(=C)CCCCC1=C(N)C=C2CNCCC(CC)CCC2C1CCF
InChIInChI=1S/C24H39FN2/c1-4-18(3)8-6-7-9-23-22(12-14-25)21-11-10-19(5-2)13-15-27-17-20(21)16-24(23)26/h4,16,19,21-22,27H,1,3,5-15,17,26H2,2H3
InChIKeyKEMWTMWMQJSQNH-UHFFFAOYSA-N
XLogP5.83
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8-(2-fluoroethyl)-9-(5-methylidenehept-6-enyl)-2,3,4,5,6,7,7a,8-octahydro-1H-2-benzazonin-10-amine?
The IUPAC name of 5-ethyl-8-(2-fluoroethyl)-9-(5-methylidenehept-6-enyl)-2,3,4,5,6,7,7a,8-octahydro-1H-2-benzazonin-10-amine (CID 134449612) is 5-ethyl-8-(2-fluoroethyl)-9-(5-methylidenehept-6-enyl)-2,3,4,5,6,7,7a,8-octahydro-1H-2-benzazonin-10-amine.
What is the SMILES notation for 5-ethyl-8-(2-fluoroethyl)-9-(5-methylidenehept-6-enyl)-2,3,4,5,6,7,7a,8-octahydro-1H-2-benzazonin-10-amine?
The canonical SMILES for 5-ethyl-8-(2-fluoroethyl)-9-(5-methylidenehept-6-enyl)-2,3,4,5,6,7,7a,8-octahydro-1H-2-benzazonin-10-amine is C=CC(=C)CCCCC1=C(N)C=C2CNCCC(CC)CCC2C1CCF.
What is the InChIKey of 5-ethyl-8-(2-fluoroethyl)-9-(5-methylidenehept-6-enyl)-2,3,4,5,6,7,7a,8-octahydro-1H-2-benzazonin-10-amine?
The InChIKey is KEMWTMWMQJSQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39FN2/c1-4-18(3)8-6-7-9-23-22(12-14-25)21-11-10-19(5-2)13-15-27-17-20(21)16-24(23)26/h4,16,19,21-22,27H,1,3,5-15,17,26H2,2H3.
What are the key properties of 5-ethyl-8-(2-fluoroethyl)-9-(5-methylidenehept-6-enyl)-2,3,4,5,6,7,7a,8-octahydro-1H-2-benzazonin-10-amine?
5-ethyl-8-(2-fluoroethyl)-9-(5-methylidenehept-6-enyl)-2,3,4,5,6,7,7a,8-octahydro-1H-2-benzazonin-10-amine has a molecular weight of 374.59 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-(2-fluoroethyl)-9-(5-methylidenehept-6-enyl)-2,3,4,5,6,7,7a,8-octahydro-1H-2-benzazonin-10-amine is sourced from PubChem (CID 134449612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).