(4aS,5R,10bS)-7-fluoro-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C19H17F4NO — CID 46881945

IUPAC(4aS,5R,10bS)-7-fluoro-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFc1cc(C(F)(F)F)cc2c1N[C@@H](c1ccccc1)[C@@H]1CCCO[C@H]21
InChIInChI=1S/C19H17F4NO/c20-15-10-12(19(21,22)23)9-14-17(15)24-16(11-5-2-1-3-6-11)13-7-4-8-25-18(13)14/h1-3,5-6,9-10,13,16,18,24H,4,7-8H2/t13-,16-,18-/m0/s1
InChIKeyTVVSAVABKGRZOD-OWQGQXMQSA-N
MW351.34 g/mol
LogP5.48
Rot. Bonds1

About (4aS,5R,10bS)-7-fluoro-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aS,5R,10bS)-7-fluoro-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 46881945) has the molecular formula C19H17F4NO and a molecular weight of 351.34 g/mol. Its IUPAC name is (4aS,5R,10bS)-7-fluoro-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-7-fluoro-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID46881945
Molecular FormulaC19H17F4NO
Molecular Weight351.34 g/mol
Exact Mass351.12
IUPAC Name(4aS,5R,10bS)-7-fluoro-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFc1cc(C(F)(F)F)cc2c1N[C@@H](c1ccccc1)[C@@H]1CCCO[C@H]21
InChIInChI=1S/C19H17F4NO/c20-15-10-12(19(21,22)23)9-14-17(15)24-16(11-5-2-1-3-6-11)13-7-4-8-25-18(13)14/h1-3,5-6,9-10,13,16,18,24H,4,7-8H2/t13-,16-,18-/m0/s1
InChIKeyTVVSAVABKGRZOD-OWQGQXMQSA-N
XLogP5.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.34
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-7-fluoro-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-7-fluoro-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 46881945) is (4aS,5R,10bS)-7-fluoro-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-7-fluoro-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-7-fluoro-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is Fc1cc(C(F)(F)F)cc2c1N[C@@H](c1ccccc1)[C@@H]1CCCO[C@H]21.
What is the InChIKey of (4aS,5R,10bS)-7-fluoro-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is TVVSAVABKGRZOD-OWQGQXMQSA-N. The full InChI is InChI=1S/C19H17F4NO/c20-15-10-12(19(21,22)23)9-14-17(15)24-16(11-5-2-1-3-6-11)13-7-4-8-25-18(13)14/h1-3,5-6,9-10,13,16,18,24H,4,7-8H2/t13-,16-,18-/m0/s1.
What are the key properties of (4aS,5R,10bS)-7-fluoro-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-7-fluoro-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 351.34 g/mol, XLogP of 5.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-7-fluoro-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 46881945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).