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

C17H19FN2O4 — CID 146346403

IUPAC(3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol
SMILESNc1nc2cc(C[C@@H]3CC[C@@]4(O)[C@@H]3OC(O)[C@@H]4O)ccc2cc1F
InChIInChI=1S/C17H19FN2O4/c18-11-7-9-2-1-8(6-12(9)20-15(11)19)5-10-3-4-17(23)13(21)16(22)24-14(10)17/h1-2,6-7,10,13-14,16,21-23H,3-5H2,(H2,19,20)/t10-,13-,14+,16?,17-/m0/s1
InChIKeyLPCITWMQENSDTO-VNGNCMCHSA-N
MW334.35 g/mol
LogP0.72
Rot. Bonds2

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

(3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol (PubChem CID 146346403) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol.

Molecular Properties

Compound Name(3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol
PubChem CID146346403
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name(3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol
SMILESNc1nc2cc(C[C@@H]3CC[C@@]4(O)[C@@H]3OC(O)[C@@H]4O)ccc2cc1F
InChIInChI=1S/C17H19FN2O4/c18-11-7-9-2-1-8(6-12(9)20-15(11)19)5-10-3-4-17(23)13(21)16(22)24-14(10)17/h1-2,6-7,10,13-14,16,21-23H,3-5H2,(H2,19,20)/t10-,13-,14+,16?,17-/m0/s1
InChIKeyLPCITWMQENSDTO-VNGNCMCHSA-N
XLogP0.72
TPSA108.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[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]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol?
The IUPAC name of (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol (CID 146346403) is (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol.
What is the SMILES notation for (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol?
The canonical SMILES for (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol is Nc1nc2cc(C[C@@H]3CC[C@@]4(O)[C@@H]3OC(O)[C@@H]4O)ccc2cc1F.
What is the InChIKey of (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol?
The InChIKey is LPCITWMQENSDTO-VNGNCMCHSA-N. The full InChI is InChI=1S/C17H19FN2O4/c18-11-7-9-2-1-8(6-12(9)20-15(11)19)5-10-3-4-17(23)13(21)16(22)24-14(10)17/h1-2,6-7,10,13-14,16,21-23H,3-5H2,(H2,19,20)/t10-,13-,14+,16?,17-/m0/s1.
What are the key properties of (3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol?
(3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol has a molecular weight of 334.35 g/mol, XLogP of 0.72, 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]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol is sourced from PubChem (CID 146346403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).