1-(3,5-dimethylcyclohexen-1-yl)-8-fluoro-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]isoquinoline

C21H30FN — CID 155149429

IUPAC1-(3,5-dimethylcyclohexen-1-yl)-8-fluoro-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]isoquinoline
SMILESCC1C=C(C2=NC=CC3CCC4CC(F)CCC4C23)CC(C)C1
InChIInChI=1S/C21H30FN/c1-13-9-14(2)11-17(10-13)21-20-15(7-8-23-21)3-4-16-12-18(22)5-6-19(16)20/h7-8,10,13-16,18-20H,3-6,9,11-12H2,1-2H3
InChIKeyIYIFBEACQJKSTR-UHFFFAOYSA-N
MW315.48 g/mol
LogP5.73
Rot. Bonds1

About 1-(3,5-dimethylcyclohexen-1-yl)-8-fluoro-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]isoquinoline

1-(3,5-dimethylcyclohexen-1-yl)-8-fluoro-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]isoquinoline (PubChem CID 155149429) has the molecular formula C21H30FN and a molecular weight of 315.48 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohexen-1-yl)-8-fluoro-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]isoquinoline.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohexen-1-yl)-8-fluoro-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]isoquinoline
PubChem CID155149429
Molecular FormulaC21H30FN
Molecular Weight315.48 g/mol
Exact Mass315.24
IUPAC Name1-(3,5-dimethylcyclohexen-1-yl)-8-fluoro-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]isoquinoline
SMILESCC1C=C(C2=NC=CC3CCC4CC(F)CCC4C23)CC(C)C1
InChIInChI=1S/C21H30FN/c1-13-9-14(2)11-17(10-13)21-20-15(7-8-23-21)3-4-16-12-18(22)5-6-19(16)20/h7-8,10,13-16,18-20H,3-6,9,11-12H2,1-2H3
InChIKeyIYIFBEACQJKSTR-UHFFFAOYSA-N
XLogP5.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.48
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylcyclohexen-1-yl)-8-fluoro-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]isoquinoline?
The IUPAC name of 1-(3,5-dimethylcyclohexen-1-yl)-8-fluoro-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]isoquinoline (CID 155149429) is 1-(3,5-dimethylcyclohexen-1-yl)-8-fluoro-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]isoquinoline.
What is the SMILES notation for 1-(3,5-dimethylcyclohexen-1-yl)-8-fluoro-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]isoquinoline?
The canonical SMILES for 1-(3,5-dimethylcyclohexen-1-yl)-8-fluoro-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]isoquinoline is CC1C=C(C2=NC=CC3CCC4CC(F)CCC4C23)CC(C)C1.
What is the InChIKey of 1-(3,5-dimethylcyclohexen-1-yl)-8-fluoro-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]isoquinoline?
The InChIKey is IYIFBEACQJKSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN/c1-13-9-14(2)11-17(10-13)21-20-15(7-8-23-21)3-4-16-12-18(22)5-6-19(16)20/h7-8,10,13-16,18-20H,3-6,9,11-12H2,1-2H3.
What are the key properties of 1-(3,5-dimethylcyclohexen-1-yl)-8-fluoro-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]isoquinoline?
1-(3,5-dimethylcyclohexen-1-yl)-8-fluoro-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]isoquinoline has a molecular weight of 315.48 g/mol, XLogP of 5.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohexen-1-yl)-8-fluoro-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]isoquinoline is sourced from PubChem (CID 155149429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).