8-tert-butyl-4-(2,5-difluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

C21H23F2NO — CID 143069918

IUPAC8-tert-butyl-4-(2,5-difluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)C1OCCC1C(c1cc(F)ccc1F)N2
InChIInChI=1S/C21H23F2NO/c1-21(2,3)12-4-7-18-16(10-12)20-14(8-9-25-20)19(24-18)15-11-13(22)5-6-17(15)23/h4-7,10-11,14,19-20,24H,8-9H2,1-3H3
InChIKeyMTHGKAGSWHUPIG-UHFFFAOYSA-N
MW343.42 g/mol
LogP5.51
Rot. Bonds1

About 8-tert-butyl-4-(2,5-difluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

8-tert-butyl-4-(2,5-difluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 143069918) has the molecular formula C21H23F2NO and a molecular weight of 343.42 g/mol. Its IUPAC name is 8-tert-butyl-4-(2,5-difluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name8-tert-butyl-4-(2,5-difluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID143069918
Molecular FormulaC21H23F2NO
Molecular Weight343.42 g/mol
Exact Mass343.17
IUPAC Name8-tert-butyl-4-(2,5-difluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)C1OCCC1C(c1cc(F)ccc1F)N2
InChIInChI=1S/C21H23F2NO/c1-21(2,3)12-4-7-18-16(10-12)20-14(8-9-25-20)19(24-18)15-11-13(22)5-6-17(15)23/h4-7,10-11,14,19-20,24H,8-9H2,1-3H3
InChIKeyMTHGKAGSWHUPIG-UHFFFAOYSA-N
XLogP5.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.42
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 8-tert-butyl-4-(2,5-difluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-(2,5-difluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of 8-tert-butyl-4-(2,5-difluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 143069918) is 8-tert-butyl-4-(2,5-difluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for 8-tert-butyl-4-(2,5-difluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for 8-tert-butyl-4-(2,5-difluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is CC(C)(C)c1ccc2c(c1)C1OCCC1C(c1cc(F)ccc1F)N2.
What is the InChIKey of 8-tert-butyl-4-(2,5-difluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is MTHGKAGSWHUPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO/c1-21(2,3)12-4-7-18-16(10-12)20-14(8-9-25-20)19(24-18)15-11-13(22)5-6-17(15)23/h4-7,10-11,14,19-20,24H,8-9H2,1-3H3.
What are the key properties of 8-tert-butyl-4-(2,5-difluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
8-tert-butyl-4-(2,5-difluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline has a molecular weight of 343.42 g/mol, XLogP of 5.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-(2,5-difluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 143069918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).