(3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5,5-difluoro-3,4,6,6a-tetrahydro-2H-cyclopenta[b]furan-2,3,3a-triol

C17H17F3N2O4 — CID 156510899

IUPAC(3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5,5-difluoro-3,4,6,6a-tetrahydro-2H-cyclopenta[b]furan-2,3,3a-triol
SMILESNc1nc2cc(C[C@H]3[C@H]4OC(O)[C@H](O)[C@@]4(O)CC3(F)F)ccc2cc1F
InChIInChI=1S/C17H17F3N2O4/c18-10-5-8-2-1-7(4-11(8)22-14(10)21)3-9-13-16(25,6-17(9,19)20)12(23)15(24)26-13/h1-2,4-5,9,12-13,15,23-25H,3,6H2,(H2,21,22)/t9-,12-,13+,15?,16-/m0/s1
InChIKeyWKEFSIDTMRNTJY-LFLAVJEASA-N
MW370.33 g/mol
LogP0.96
Rot. Bonds2

About (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5,5-difluoro-3,4,6,6a-tetrahydro-2H-cyclopenta[b]furan-2,3,3a-triol

(3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5,5-difluoro-3,4,6,6a-tetrahydro-2H-cyclopenta[b]furan-2,3,3a-triol (PubChem CID 156510899) has the molecular formula C17H17F3N2O4 and a molecular weight of 370.33 g/mol. Its IUPAC name is (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5,5-difluoro-3,4,6,6a-tetrahydro-2H-cyclopenta[b]furan-2,3,3a-triol.

Molecular Properties

Compound Name(3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5,5-difluoro-3,4,6,6a-tetrahydro-2H-cyclopenta[b]furan-2,3,3a-triol
PubChem CID156510899
Molecular FormulaC17H17F3N2O4
Molecular Weight370.33 g/mol
Exact Mass370.11
IUPAC Name(3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5,5-difluoro-3,4,6,6a-tetrahydro-2H-cyclopenta[b]furan-2,3,3a-triol
SMILESNc1nc2cc(C[C@H]3[C@H]4OC(O)[C@H](O)[C@@]4(O)CC3(F)F)ccc2cc1F
InChIInChI=1S/C17H17F3N2O4/c18-10-5-8-2-1-7(4-11(8)22-14(10)21)3-9-13-16(25,6-17(9,19)20)12(23)15(24)26-13/h1-2,4-5,9,12-13,15,23-25H,3,6H2,(H2,21,22)/t9-,12-,13+,15?,16-/m0/s1
InChIKeyWKEFSIDTMRNTJY-LFLAVJEASA-N
XLogP0.96
TPSA108.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5,5-difluoro-3,4,6,6a-tetrahydro-2H-cyclopenta[b]furan-2,3,3a-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5,5-difluoro-3,4,6,6a-tetrahydro-2H-cyclopenta[b]furan-2,3,3a-triol?
The IUPAC name of (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5,5-difluoro-3,4,6,6a-tetrahydro-2H-cyclopenta[b]furan-2,3,3a-triol (CID 156510899) is (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5,5-difluoro-3,4,6,6a-tetrahydro-2H-cyclopenta[b]furan-2,3,3a-triol.
What is the SMILES notation for (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5,5-difluoro-3,4,6,6a-tetrahydro-2H-cyclopenta[b]furan-2,3,3a-triol?
The canonical SMILES for (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5,5-difluoro-3,4,6,6a-tetrahydro-2H-cyclopenta[b]furan-2,3,3a-triol is Nc1nc2cc(C[C@H]3[C@H]4OC(O)[C@H](O)[C@@]4(O)CC3(F)F)ccc2cc1F.
What is the InChIKey of (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5,5-difluoro-3,4,6,6a-tetrahydro-2H-cyclopenta[b]furan-2,3,3a-triol?
The InChIKey is WKEFSIDTMRNTJY-LFLAVJEASA-N. The full InChI is InChI=1S/C17H17F3N2O4/c18-10-5-8-2-1-7(4-11(8)22-14(10)21)3-9-13-16(25,6-17(9,19)20)12(23)15(24)26-13/h1-2,4-5,9,12-13,15,23-25H,3,6H2,(H2,21,22)/t9-,12-,13+,15?,16-/m0/s1.
What are the key properties of (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5,5-difluoro-3,4,6,6a-tetrahydro-2H-cyclopenta[b]furan-2,3,3a-triol?
(3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5,5-difluoro-3,4,6,6a-tetrahydro-2H-cyclopenta[b]furan-2,3,3a-triol has a molecular weight of 370.33 g/mol, XLogP of 0.96, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5,5-difluoro-3,4,6,6a-tetrahydro-2H-cyclopenta[b]furan-2,3,3a-triol is sourced from PubChem (CID 156510899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).