(3aR,4S,9bR)-8-fluoro-4-(3-fluorophenyl)-2,3,3a,4,5,8,9,9b-octahydrofuro[3,2-c]quinoline

C17H17F2NO — CID 139420659

IUPAC(3aR,4S,9bR)-8-fluoro-4-(3-fluorophenyl)-2,3,3a,4,5,8,9,9b-octahydrofuro[3,2-c]quinoline
SMILESFc1cccc([C@H]2NC3=C(CC(F)C=C3)[C@@H]3OCC[C@H]23)c1
InChIInChI=1S/C17H17F2NO/c18-11-3-1-2-10(8-11)16-13-6-7-21-17(13)14-9-12(19)4-5-15(14)20-16/h1-5,8,12-13,16-17,20H,6-7,9H2/t12?,13-,16-,17-/m1/s1
InChIKeyYUQDVTXGVLVWAU-BQZPIORYSA-N
MW289.32 g/mol
LogP3.43
Rot. Bonds1

About (3aR,4S,9bR)-8-fluoro-4-(3-fluorophenyl)-2,3,3a,4,5,8,9,9b-octahydrofuro[3,2-c]quinoline

(3aR,4S,9bR)-8-fluoro-4-(3-fluorophenyl)-2,3,3a,4,5,8,9,9b-octahydrofuro[3,2-c]quinoline (PubChem CID 139420659) has the molecular formula C17H17F2NO and a molecular weight of 289.32 g/mol. Its IUPAC name is (3aR,4S,9bR)-8-fluoro-4-(3-fluorophenyl)-2,3,3a,4,5,8,9,9b-octahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bR)-8-fluoro-4-(3-fluorophenyl)-2,3,3a,4,5,8,9,9b-octahydrofuro[3,2-c]quinoline
PubChem CID139420659
Molecular FormulaC17H17F2NO
Molecular Weight289.32 g/mol
Exact Mass289.13
IUPAC Name(3aR,4S,9bR)-8-fluoro-4-(3-fluorophenyl)-2,3,3a,4,5,8,9,9b-octahydrofuro[3,2-c]quinoline
SMILESFc1cccc([C@H]2NC3=C(CC(F)C=C3)[C@@H]3OCC[C@H]23)c1
InChIInChI=1S/C17H17F2NO/c18-11-3-1-2-10(8-11)16-13-6-7-21-17(13)14-9-12(19)4-5-15(14)20-16/h1-5,8,12-13,16-17,20H,6-7,9H2/t12?,13-,16-,17-/m1/s1
InChIKeyYUQDVTXGVLVWAU-BQZPIORYSA-N
XLogP3.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-8-fluoro-4-(3-fluorophenyl)-2,3,3a,4,5,8,9,9b-octahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aR,4S,9bR)-8-fluoro-4-(3-fluorophenyl)-2,3,3a,4,5,8,9,9b-octahydrofuro[3,2-c]quinoline (CID 139420659) is (3aR,4S,9bR)-8-fluoro-4-(3-fluorophenyl)-2,3,3a,4,5,8,9,9b-octahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aR,4S,9bR)-8-fluoro-4-(3-fluorophenyl)-2,3,3a,4,5,8,9,9b-octahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aR,4S,9bR)-8-fluoro-4-(3-fluorophenyl)-2,3,3a,4,5,8,9,9b-octahydrofuro[3,2-c]quinoline is Fc1cccc([C@H]2NC3=C(CC(F)C=C3)[C@@H]3OCC[C@H]23)c1.
What is the InChIKey of (3aR,4S,9bR)-8-fluoro-4-(3-fluorophenyl)-2,3,3a,4,5,8,9,9b-octahydrofuro[3,2-c]quinoline?
The InChIKey is YUQDVTXGVLVWAU-BQZPIORYSA-N. The full InChI is InChI=1S/C17H17F2NO/c18-11-3-1-2-10(8-11)16-13-6-7-21-17(13)14-9-12(19)4-5-15(14)20-16/h1-5,8,12-13,16-17,20H,6-7,9H2/t12?,13-,16-,17-/m1/s1.
What are the key properties of (3aR,4S,9bR)-8-fluoro-4-(3-fluorophenyl)-2,3,3a,4,5,8,9,9b-octahydrofuro[3,2-c]quinoline?
(3aR,4S,9bR)-8-fluoro-4-(3-fluorophenyl)-2,3,3a,4,5,8,9,9b-octahydrofuro[3,2-c]quinoline has a molecular weight of 289.32 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-8-fluoro-4-(3-fluorophenyl)-2,3,3a,4,5,8,9,9b-octahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 139420659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).