(4aR)-4-(3,5-dimethylcyclohex-3-en-1-yl)-7,9-difluoro-4,4a-dimethyl-3,5-dihydrobenzo[f]isoquinoline

C23H27F2N — CID 166812437

IUPAC(4aR)-4-(3,5-dimethylcyclohex-3-en-1-yl)-7,9-difluoro-4,4a-dimethyl-3,5-dihydrobenzo[f]isoquinoline
SMILESCC1=CC(C)CC(C2(C)NC=CC3=c4cc(F)cc(F)c4=CC[C@]32C)C1
InChIInChI=1S/C23H27F2N/c1-14-9-15(2)11-16(10-14)23(4)22(3)7-5-18-19(20(22)6-8-26-23)12-17(24)13-21(18)25/h5-6,8-9,12-14,16,26H,7,10-11H2,1-4H3/t14?,16?,22-,23?/m1/s1
InChIKeyTUPTWEARFGGTKH-WKKOTSFQSA-N
MW355.47 g/mol
LogP4.17
Rot. Bonds1

About (4aR)-4-(3,5-dimethylcyclohex-3-en-1-yl)-7,9-difluoro-4,4a-dimethyl-3,5-dihydrobenzo[f]isoquinoline

(4aR)-4-(3,5-dimethylcyclohex-3-en-1-yl)-7,9-difluoro-4,4a-dimethyl-3,5-dihydrobenzo[f]isoquinoline (PubChem CID 166812437) has the molecular formula C23H27F2N and a molecular weight of 355.47 g/mol. Its IUPAC name is (4aR)-4-(3,5-dimethylcyclohex-3-en-1-yl)-7,9-difluoro-4,4a-dimethyl-3,5-dihydrobenzo[f]isoquinoline.

Molecular Properties

Compound Name(4aR)-4-(3,5-dimethylcyclohex-3-en-1-yl)-7,9-difluoro-4,4a-dimethyl-3,5-dihydrobenzo[f]isoquinoline
PubChem CID166812437
Molecular FormulaC23H27F2N
Molecular Weight355.47 g/mol
Exact Mass355.21
IUPAC Name(4aR)-4-(3,5-dimethylcyclohex-3-en-1-yl)-7,9-difluoro-4,4a-dimethyl-3,5-dihydrobenzo[f]isoquinoline
SMILESCC1=CC(C)CC(C2(C)NC=CC3=c4cc(F)cc(F)c4=CC[C@]32C)C1
InChIInChI=1S/C23H27F2N/c1-14-9-15(2)11-16(10-14)23(4)22(3)7-5-18-19(20(22)6-8-26-23)12-17(24)13-21(18)25/h5-6,8-9,12-14,16,26H,7,10-11H2,1-4H3/t14?,16?,22-,23?/m1/s1
InChIKeyTUPTWEARFGGTKH-WKKOTSFQSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethenyl-6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,2-dimethylheptan-3-amine
CID 138494382
1-(3,5-Dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline
CID 156544756
4-(3,5-Dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline
CID 156544929
1-[1-(4-fluoro-2-methyl-1,2,3,8a-tetrahydronaphthalen-1-yl)cyclohexyl]-N-methylmethanamine
CID 164113655
6-[6-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N,4a-dimethyl-7-methylidene-4,8-dihydronaphthalen-2-amine
CID 166685924
7-Propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline
CID 166812474
(E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine
CID 167385561
4-[(4R)-3-fluoro-4-methyl-1,4,4a,8a-tetrahydronaphthalen-2-yl]-8-methyl-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline
CID 173983068
N-[[6-methyl-5-(trifluoromethyl)-1,2,4a,5-tetrahydronaphthalen-2-yl]methyl]ethenamine
CID 162560061
2-(3,5-diethylcyclohexa-2,4-dien-1-yl)-2-propyl-1H-pyridine
CID 66979181
3-ethenyl-2-(1-methyl-1,2,8,8a-tetrahydronaphthalen-2-yl)-2,3-dihydro-1H-pyrrole
CID 68353216
11-Azatetracyclo[12.4.0.01,6.07,12]octadeca-2,4,7,9,13,15,17-heptaene
CID 69134421

Frequently Asked Questions

What is the IUPAC name of (4aR)-4-(3,5-dimethylcyclohex-3-en-1-yl)-7,9-difluoro-4,4a-dimethyl-3,5-dihydrobenzo[f]isoquinoline?
The IUPAC name of (4aR)-4-(3,5-dimethylcyclohex-3-en-1-yl)-7,9-difluoro-4,4a-dimethyl-3,5-dihydrobenzo[f]isoquinoline (CID 166812437) is (4aR)-4-(3,5-dimethylcyclohex-3-en-1-yl)-7,9-difluoro-4,4a-dimethyl-3,5-dihydrobenzo[f]isoquinoline.
What is the SMILES notation for (4aR)-4-(3,5-dimethylcyclohex-3-en-1-yl)-7,9-difluoro-4,4a-dimethyl-3,5-dihydrobenzo[f]isoquinoline?
The canonical SMILES for (4aR)-4-(3,5-dimethylcyclohex-3-en-1-yl)-7,9-difluoro-4,4a-dimethyl-3,5-dihydrobenzo[f]isoquinoline is CC1=CC(C)CC(C2(C)NC=CC3=c4cc(F)cc(F)c4=CC[C@]32C)C1.
What is the InChIKey of (4aR)-4-(3,5-dimethylcyclohex-3-en-1-yl)-7,9-difluoro-4,4a-dimethyl-3,5-dihydrobenzo[f]isoquinoline?
The InChIKey is TUPTWEARFGGTKH-WKKOTSFQSA-N. The full InChI is InChI=1S/C23H27F2N/c1-14-9-15(2)11-16(10-14)23(4)22(3)7-5-18-19(20(22)6-8-26-23)12-17(24)13-21(18)25/h5-6,8-9,12-14,16,26H,7,10-11H2,1-4H3/t14?,16?,22-,23?/m1/s1.
What are the key properties of (4aR)-4-(3,5-dimethylcyclohex-3-en-1-yl)-7,9-difluoro-4,4a-dimethyl-3,5-dihydrobenzo[f]isoquinoline?
(4aR)-4-(3,5-dimethylcyclohex-3-en-1-yl)-7,9-difluoro-4,4a-dimethyl-3,5-dihydrobenzo[f]isoquinoline has a molecular weight of 355.47 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-4-(3,5-dimethylcyclohex-3-en-1-yl)-7,9-difluoro-4,4a-dimethyl-3,5-dihydrobenzo[f]isoquinoline is sourced from PubChem (CID 166812437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).