9-fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline

C23H26FN — CID 156544819

IUPAC9-fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline
SMILESCC1=CC(C2=NC=CC3=C4CC(F)C=CC4=CC(C)C23)C(C)C(C)=C1
InChIInChI=1S/C23H26FN/c1-13-9-14(2)16(4)20(10-13)23-22-15(3)11-17-5-6-18(24)12-21(17)19(22)7-8-25-23/h5-11,15-16,18,20,22H,12H2,1-4H3
InChIKeyTWPRQUZNIBOZTN-UHFFFAOYSA-N
MW335.47 g/mol
LogP5.90
Rot. Bonds1

About 9-fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline

9-fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline (PubChem CID 156544819) has the molecular formula C23H26FN and a molecular weight of 335.47 g/mol. Its IUPAC name is 9-fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline.

Molecular Properties

Compound Name9-fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline
PubChem CID156544819
Molecular FormulaC23H26FN
Molecular Weight335.47 g/mol
Exact Mass335.20
IUPAC Name9-fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline
SMILESCC1=CC(C2=NC=CC3=C4CC(F)C=CC4=CC(C)C23)C(C)C(C)=C1
InChIInChI=1S/C23H26FN/c1-13-9-14(2)16(4)20(10-13)23-22-15(3)11-17-5-6-18(24)12-21(17)19(22)7-8-25-23/h5-11,15-16,18,20,22H,12H2,1-4H3
InChIKeyTWPRQUZNIBOZTN-UHFFFAOYSA-N
XLogP5.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.47
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline?
The IUPAC name of 9-fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline (CID 156544819) is 9-fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline.
What is the SMILES notation for 9-fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline?
The canonical SMILES for 9-fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline is CC1=CC(C2=NC=CC3=C4CC(F)C=CC4=CC(C)C23)C(C)C(C)=C1.
What is the InChIKey of 9-fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline?
The InChIKey is TWPRQUZNIBOZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN/c1-13-9-14(2)16(4)20(10-13)23-22-15(3)11-17-5-6-18(24)12-21(17)19(22)7-8-25-23/h5-11,15-16,18,20,22H,12H2,1-4H3.
What are the key properties of 9-fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline?
9-fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline has a molecular weight of 335.47 g/mol, XLogP of 5.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline is sourced from PubChem (CID 156544819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).