1-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline

C26H28FN — CID 156544756

IUPAC1-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline
SMILESCC1=CC(C)CC(C2NC=CC3=C2C(C)CC2=C3C=CC3C=C(F)C=CC23)=C1
InChIInChI=1S/C26H28FN/c1-15-10-16(2)12-19(11-15)26-25-17(3)13-24-21-7-5-20(27)14-18(21)4-6-22(24)23(25)8-9-28-26/h4-11,14,16-18,21,26,28H,12-13H2,1-3H3
InChIKeyJWDUYPQIVGUSBM-UHFFFAOYSA-N
MW373.52 g/mol
LogP6.24
Rot. Bonds1

About 1-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline

1-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline (PubChem CID 156544756) has the molecular formula C26H28FN and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline
PubChem CID156544756
Molecular FormulaC26H28FN
Molecular Weight373.52 g/mol
Exact Mass373.22
IUPAC Name1-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline
SMILESCC1=CC(C)CC(C2NC=CC3=C2C(C)CC2=C3C=CC3C=C(F)C=CC23)=C1
InChIInChI=1S/C26H28FN/c1-15-10-16(2)12-19(11-15)26-25-17(3)13-24-21-7-5-20(27)14-18(21)4-6-22(24)23(25)8-9-28-26/h4-11,14,16-18,21,26,28H,12-13H2,1-3H3
InChIKeyJWDUYPQIVGUSBM-UHFFFAOYSA-N
XLogP6.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline?
The IUPAC name of 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) is 1-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline.
What is the SMILES notation for 1-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline?
The canonical SMILES for 1-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline is CC1=CC(C)CC(C2NC=CC3=C2C(C)CC2=C3C=CC3C=C(F)C=CC23)=C1.
What is the InChIKey of 1-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline?
The InChIKey is JWDUYPQIVGUSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN/c1-15-10-16(2)12-19(11-15)26-25-17(3)13-24-21-7-5-20(27)14-18(21)4-6-22(24)23(25)8-9-28-26/h4-11,14,16-18,21,26,28H,12-13H2,1-3H3.
What are the key properties of 1-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline?
1-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline has a molecular weight of 373.52 g/mol, XLogP of 6.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline is sourced from PubChem (CID 156544756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).