(4aR,5S,10bR)-5-(2,6-difluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C21H23F2NO — CID 11382318

IUPAC(4aR,5S,10bR)-5-(2,6-difluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)c1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1c(F)cccc1F)N2
InChIInChI=1S/C21H23F2NO/c1-12(2)13-8-9-18-15(11-13)21-14(5-4-10-25-21)20(24-18)19-16(22)6-3-7-17(19)23/h3,6-9,11-12,14,20-21,24H,4-5,10H2,1-2H3/t14-,20+,21-/m1/s1
InChIKeyJHYRUMFQPJCYLM-PUCZYUMASA-N
MW343.42 g/mol
LogP5.72
Rot. Bonds2

About (4aR,5S,10bR)-5-(2,6-difluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aR,5S,10bR)-5-(2,6-difluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 11382318) has the molecular formula C21H23F2NO and a molecular weight of 343.42 g/mol. Its IUPAC name is (4aR,5S,10bR)-5-(2,6-difluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aR,5S,10bR)-5-(2,6-difluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID11382318
Molecular FormulaC21H23F2NO
Molecular Weight343.42 g/mol
Exact Mass343.17
IUPAC Name(4aR,5S,10bR)-5-(2,6-difluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)c1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1c(F)cccc1F)N2
InChIInChI=1S/C21H23F2NO/c1-12(2)13-8-9-18-15(11-13)21-14(5-4-10-25-21)20(24-18)19-16(22)6-3-7-17(19)23/h3,6-9,11-12,14,20-21,24H,4-5,10H2,1-2H3/t14-,20+,21-/m1/s1
InChIKeyJHYRUMFQPJCYLM-PUCZYUMASA-N
XLogP5.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.42
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,5S,10bR)-5-(2,6-difluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,10bR)-5-(2,6-difluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aR,5S,10bR)-5-(2,6-difluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 11382318) is (4aR,5S,10bR)-5-(2,6-difluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aR,5S,10bR)-5-(2,6-difluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aR,5S,10bR)-5-(2,6-difluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CC(C)c1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1c(F)cccc1F)N2.
What is the InChIKey of (4aR,5S,10bR)-5-(2,6-difluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is JHYRUMFQPJCYLM-PUCZYUMASA-N. The full InChI is InChI=1S/C21H23F2NO/c1-12(2)13-8-9-18-15(11-13)21-14(5-4-10-25-21)20(24-18)19-16(22)6-3-7-17(19)23/h3,6-9,11-12,14,20-21,24H,4-5,10H2,1-2H3/t14-,20+,21-/m1/s1.
What are the key properties of (4aR,5S,10bR)-5-(2,6-difluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aR,5S,10bR)-5-(2,6-difluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 343.42 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,10bR)-5-(2,6-difluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 11382318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).