5-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]thiophen-2-ol

C17H17F2NO2S — CID 143070144

IUPAC5-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]thiophen-2-ol
SMILESOc1ccc([C@@H]2Nc3ccc(C(F)F)cc3C3OCCCC32)s1
InChIInChI=1S/C17H17F2NO2S/c18-17(19)9-3-4-12-11(8-9)16-10(2-1-7-22-16)15(20-12)13-5-6-14(21)23-13/h3-6,8,10,15-17,20-21H,1-2,7H2/t10?,15-,16?/m1/s1
InChIKeyFMVUBCMEEOVCSI-KRSWERPXSA-N
MW337.39 g/mol
LogP5.03
Rot. Bonds2

About 5-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]thiophen-2-ol

5-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]thiophen-2-ol (PubChem CID 143070144) has the molecular formula C17H17F2NO2S and a molecular weight of 337.39 g/mol. Its IUPAC name is 5-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]thiophen-2-ol.

Molecular Properties

Compound Name5-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]thiophen-2-ol
PubChem CID143070144
Molecular FormulaC17H17F2NO2S
Molecular Weight337.39 g/mol
Exact Mass337.09
IUPAC Name5-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]thiophen-2-ol
SMILESOc1ccc([C@@H]2Nc3ccc(C(F)F)cc3C3OCCCC32)s1
InChIInChI=1S/C17H17F2NO2S/c18-17(19)9-3-4-12-11(8-9)16-10(2-1-7-22-16)15(20-12)13-5-6-14(21)23-13/h3-6,8,10,15-17,20-21H,1-2,7H2/t10?,15-,16?/m1/s1
InChIKeyFMVUBCMEEOVCSI-KRSWERPXSA-N
XLogP5.03
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.39
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]thiophen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]thiophen-2-ol?
The IUPAC name of 5-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]thiophen-2-ol (CID 143070144) is 5-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]thiophen-2-ol.
What is the SMILES notation for 5-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]thiophen-2-ol?
The canonical SMILES for 5-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]thiophen-2-ol is Oc1ccc([C@@H]2Nc3ccc(C(F)F)cc3C3OCCCC32)s1.
What is the InChIKey of 5-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]thiophen-2-ol?
The InChIKey is FMVUBCMEEOVCSI-KRSWERPXSA-N. The full InChI is InChI=1S/C17H17F2NO2S/c18-17(19)9-3-4-12-11(8-9)16-10(2-1-7-22-16)15(20-12)13-5-6-14(21)23-13/h3-6,8,10,15-17,20-21H,1-2,7H2/t10?,15-,16?/m1/s1.
What are the key properties of 5-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]thiophen-2-ol?
5-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]thiophen-2-ol has a molecular weight of 337.39 g/mol, XLogP of 5.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]thiophen-2-ol is sourced from PubChem (CID 143070144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).