(3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol

C17H18F2N2O4 — CID 146346319

IUPAC(3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol
SMILESNc1nc2cc(C[C@H]3C4OC(O)[C@H](O)[C@@]4(O)C[C@@H]3F)ccc2cc1F
InChIInChI=1S/C17H18F2N2O4/c18-10-5-8-2-1-7(4-12(8)21-15(10)20)3-9-11(19)6-17(24)13(22)16(23)25-14(9)17/h1-2,4-5,9,11,13-14,16,22-24H,3,6H2,(H2,20,21)/t9-,11+,13+,14?,16?,17+/m1/s1
InChIKeyOBCZWRLNKFQOFN-VZTYQFELSA-N
MW352.34 g/mol
LogP0.67
Rot. Bonds2

About (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol

(3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol (PubChem CID 146346319) has the molecular formula C17H18F2N2O4 and a molecular weight of 352.34 g/mol. Its IUPAC name is (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol.

Molecular Properties

Compound Name(3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol
PubChem CID146346319
Molecular FormulaC17H18F2N2O4
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name(3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol
SMILESNc1nc2cc(C[C@H]3C4OC(O)[C@H](O)[C@@]4(O)C[C@@H]3F)ccc2cc1F
InChIInChI=1S/C17H18F2N2O4/c18-10-5-8-2-1-7(4-12(8)21-15(10)20)3-9-11(19)6-17(24)13(22)16(23)25-14(9)17/h1-2,4-5,9,11,13-14,16,22-24H,3,6H2,(H2,20,21)/t9-,11+,13+,14?,16?,17+/m1/s1
InChIKeyOBCZWRLNKFQOFN-VZTYQFELSA-N
XLogP0.67
TPSA108.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol?
The IUPAC name of (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol (CID 146346319) is (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol.
What is the SMILES notation for (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol?
The canonical SMILES for (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol is Nc1nc2cc(C[C@H]3C4OC(O)[C@H](O)[C@@]4(O)C[C@@H]3F)ccc2cc1F.
What is the InChIKey of (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol?
The InChIKey is OBCZWRLNKFQOFN-VZTYQFELSA-N. The full InChI is InChI=1S/C17H18F2N2O4/c18-10-5-8-2-1-7(4-12(8)21-15(10)20)3-9-11(19)6-17(24)13(22)16(23)25-14(9)17/h1-2,4-5,9,11,13-14,16,22-24H,3,6H2,(H2,20,21)/t9-,11+,13+,14?,16?,17+/m1/s1.
What are the key properties of (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol?
(3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol has a molecular weight of 352.34 g/mol, XLogP of 0.67, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol is sourced from PubChem (CID 146346319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).