7-ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine

C22H23F6N — CID 162590834

IUPAC7-ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine
SMILESC=C(CCC)C1(CC)CN2C=CC=CC2=C2C=C(C(F)(F)F)C=C(C(F)(F)F)C21
InChIInChI=1S/C22H23F6N/c1-4-8-14(3)20(5-2)13-29-10-7-6-9-18(29)16-11-15(21(23,24)25)12-17(19(16)20)22(26,27)28/h6-7,9-12,19H,3-5,8,13H2,1-2H3
InChIKeyPAEKKMVANVSXJG-UHFFFAOYSA-N
MW415.42 g/mol
LogP7.00
Rot. Bonds4

About 7-ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine

7-ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine (PubChem CID 162590834) has the molecular formula C22H23F6N and a molecular weight of 415.42 g/mol. Its IUPAC name is 7-ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine.

Molecular Properties

Compound Name7-ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine
PubChem CID162590834
Molecular FormulaC22H23F6N
Molecular Weight415.42 g/mol
Exact Mass415.17
IUPAC Name7-ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine
SMILESC=C(CCC)C1(CC)CN2C=CC=CC2=C2C=C(C(F)(F)F)C=C(C(F)(F)F)C21
InChIInChI=1S/C22H23F6N/c1-4-8-14(3)20(5-2)13-29-10-7-6-9-18(29)16-11-15(21(23,24)25)12-17(19(16)20)22(26,27)28/h6-7,9-12,19H,3-5,8,13H2,1-2H3
InChIKeyPAEKKMVANVSXJG-UHFFFAOYSA-N
XLogP7.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine with MolForge

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Related Compounds

9-(trifluoromethyl)-2,3,4,4a,4b,5,6,8-octahydro-1H-naphtho[2,1-a]quinolizine
CID 88137309
10-(trifluoromethyl)-2,3,4,4a,4b,5,6,8-octahydro-1H-naphtho[2,1-a]quinolizine
CID 88144690
N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine
CID 123490671
1,2,4,4-Tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium
CID 123826438
1-[3-Methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole
CID 134345660
4-(3,5-dimethylcyclohex-3-en-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline
CID 154967341
N-[4-(6-ethyl-3,5-difluorocyclohexa-1,3-dien-1-yl)-3,3,4-trimethylpentan-2-yl]-N,6-dimethylcyclohexa-1,5-dien-1-amine
CID 155106139
4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline
CID 166812470
11,11-Diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene
CID 162549812
2-[6-(3-Ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine
CID 162550411
7,7-Diethyl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine
CID 162552090
6,6-Diethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine
CID 162569409

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine?
The IUPAC name of 7-ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine (CID 162590834) is 7-ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine.
What is the SMILES notation for 7-ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine?
The canonical SMILES for 7-ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine is C=C(CCC)C1(CC)CN2C=CC=CC2=C2C=C(C(F)(F)F)C=C(C(F)(F)F)C21.
What is the InChIKey of 7-ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine?
The InChIKey is PAEKKMVANVSXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N/c1-4-8-14(3)20(5-2)13-29-10-7-6-9-18(29)16-11-15(21(23,24)25)12-17(19(16)20)22(26,27)28/h6-7,9-12,19H,3-5,8,13H2,1-2H3.
What are the key properties of 7-ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine?
7-ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine has a molecular weight of 415.42 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine is sourced from PubChem (CID 162590834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).