3-(3-fluorophenyl)-6,7,9-trimethoxy-1,2-dimethyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

C23H28FNO3 — CID 67854135

IUPAC3-(3-fluorophenyl)-6,7,9-trimethoxy-1,2-dimethyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCOc1cc(OC)c2c(c1OC)CCC1C2C(C)N(C)C1c1cccc(F)c1
InChIInChI=1S/C23H28FNO3/c1-13-20-16(22(25(13)2)14-7-6-8-15(24)11-14)9-10-17-21(20)18(26-3)12-19(27-4)23(17)28-5/h6-8,11-13,16,20,22H,9-10H2,1-5H3
InChIKeyUSXKEZQGEAIFOT-UHFFFAOYSA-N
MW385.48 g/mol
LogP4.57
Rot. Bonds4

About 3-(3-fluorophenyl)-6,7,9-trimethoxy-1,2-dimethyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

3-(3-fluorophenyl)-6,7,9-trimethoxy-1,2-dimethyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 67854135) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6,7,9-trimethoxy-1,2-dimethyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6,7,9-trimethoxy-1,2-dimethyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID67854135
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name3-(3-fluorophenyl)-6,7,9-trimethoxy-1,2-dimethyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCOc1cc(OC)c2c(c1OC)CCC1C2C(C)N(C)C1c1cccc(F)c1
InChIInChI=1S/C23H28FNO3/c1-13-20-16(22(25(13)2)14-7-6-8-15(24)11-14)9-10-17-21(20)18(26-3)12-19(27-4)23(17)28-5/h6-8,11-13,16,20,22H,9-10H2,1-5H3
InChIKeyUSXKEZQGEAIFOT-UHFFFAOYSA-N
XLogP4.57
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-6,7,9-trimethoxy-1,2-dimethyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The IUPAC name of 3-(3-fluorophenyl)-6,7,9-trimethoxy-1,2-dimethyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (CID 67854135) is 3-(3-fluorophenyl)-6,7,9-trimethoxy-1,2-dimethyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for 3-(3-fluorophenyl)-6,7,9-trimethoxy-1,2-dimethyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for 3-(3-fluorophenyl)-6,7,9-trimethoxy-1,2-dimethyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is COc1cc(OC)c2c(c1OC)CCC1C2C(C)N(C)C1c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-6,7,9-trimethoxy-1,2-dimethyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is USXKEZQGEAIFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-13-20-16(22(25(13)2)14-7-6-8-15(24)11-14)9-10-17-21(20)18(26-3)12-19(27-4)23(17)28-5/h6-8,11-13,16,20,22H,9-10H2,1-5H3.
What are the key properties of 3-(3-fluorophenyl)-6,7,9-trimethoxy-1,2-dimethyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
3-(3-fluorophenyl)-6,7,9-trimethoxy-1,2-dimethyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole has a molecular weight of 385.48 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-6,7,9-trimethoxy-1,2-dimethyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is sourced from PubChem (CID 67854135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).