(3aS,4S,9bR)-8-methoxy-4-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

C18H14F5NO2 — CID 102170286

IUPAC(3aS,4S,9bR)-8-methoxy-4-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCOc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@@H](c1c(F)c(F)c(F)c(F)c1F)N2
InChIInChI=1S/C18H14F5NO2/c1-25-7-2-3-10-9(6-7)18-8(4-5-26-18)17(24-10)11-12(19)14(21)16(23)15(22)13(11)20/h2-3,6,8,17-18,24H,4-5H2,1H3/t8-,17-,18+/m0/s1
InChIKeyKPSTUJDJHVKTNF-XQZXKKADSA-N
MW371.31 g/mol
LogP4.64
Rot. Bonds2

About (3aS,4S,9bR)-8-methoxy-4-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

(3aS,4S,9bR)-8-methoxy-4-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 102170286) has the molecular formula C18H14F5NO2 and a molecular weight of 371.31 g/mol. Its IUPAC name is (3aS,4S,9bR)-8-methoxy-4-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bR)-8-methoxy-4-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID102170286
Molecular FormulaC18H14F5NO2
Molecular Weight371.31 g/mol
Exact Mass371.09
IUPAC Name(3aS,4S,9bR)-8-methoxy-4-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCOc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@@H](c1c(F)c(F)c(F)c(F)c1F)N2
InChIInChI=1S/C18H14F5NO2/c1-25-7-2-3-10-9(6-7)18-8(4-5-26-18)17(24-10)11-12(19)14(21)16(23)15(22)13(11)20/h2-3,6,8,17-18,24H,4-5H2,1H3/t8-,17-,18+/m0/s1
InChIKeyKPSTUJDJHVKTNF-XQZXKKADSA-N
XLogP4.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-8-methoxy-4-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aS,4S,9bR)-8-methoxy-4-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 102170286) is (3aS,4S,9bR)-8-methoxy-4-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aS,4S,9bR)-8-methoxy-4-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aS,4S,9bR)-8-methoxy-4-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is COc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@@H](c1c(F)c(F)c(F)c(F)c1F)N2.
What is the InChIKey of (3aS,4S,9bR)-8-methoxy-4-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is KPSTUJDJHVKTNF-XQZXKKADSA-N. The full InChI is InChI=1S/C18H14F5NO2/c1-25-7-2-3-10-9(6-7)18-8(4-5-26-18)17(24-10)11-12(19)14(21)16(23)15(22)13(11)20/h2-3,6,8,17-18,24H,4-5H2,1H3/t8-,17-,18+/m0/s1.
What are the key properties of (3aS,4S,9bR)-8-methoxy-4-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
(3aS,4S,9bR)-8-methoxy-4-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline has a molecular weight of 371.31 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bR)-8-methoxy-4-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 102170286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).