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

C24H24F2N2O4 — CID 146346324

IUPAC(3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3-diol
SMILESNc1nc2cc(C[C@H]3C4OC(O)[C@H](O)[C@@]4(OCc4ccccc4)C[C@@H]3F)ccc2cc1F
InChIInChI=1S/C24H24F2N2O4/c25-17-10-15-7-6-14(9-19(15)28-22(17)27)8-16-18(26)11-24(20(29)23(30)32-21(16)24)31-12-13-4-2-1-3-5-13/h1-7,9-10,16,18,20-21,23,29-30H,8,11-12H2,(H2,27,28)/t16-,18+,20+,21?,23?,24+/m1/s1
InChIKeyZKYUJTGJCIJUIK-IKSCCAAZSA-N
MW442.46 g/mol
LogP2.89
Rot. Bonds5

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

(3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3-diol (PubChem CID 146346324) has the molecular formula C24H24F2N2O4 and a molecular weight of 442.46 g/mol. Its IUPAC name is (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3-diol.

Molecular Properties

Compound Name(3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3-diol
PubChem CID146346324
Molecular FormulaC24H24F2N2O4
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC Name(3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3-diol
SMILESNc1nc2cc(C[C@H]3C4OC(O)[C@H](O)[C@@]4(OCc4ccccc4)C[C@@H]3F)ccc2cc1F
InChIInChI=1S/C24H24F2N2O4/c25-17-10-15-7-6-14(9-19(15)28-22(17)27)8-16-18(26)11-24(20(29)23(30)32-21(16)24)31-12-13-4-2-1-3-5-13/h1-7,9-10,16,18,20-21,23,29-30H,8,11-12H2,(H2,27,28)/t16-,18+,20+,21?,23?,24+/m1/s1
InChIKeyZKYUJTGJCIJUIK-IKSCCAAZSA-N
XLogP2.89
TPSA97.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3-diol?
The IUPAC name of (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3-diol (CID 146346324) is (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3-diol.
What is the SMILES notation for (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3-diol?
The canonical SMILES for (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3-diol is Nc1nc2cc(C[C@H]3C4OC(O)[C@H](O)[C@@]4(OCc4ccccc4)C[C@@H]3F)ccc2cc1F.
What is the InChIKey of (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3-diol?
The InChIKey is ZKYUJTGJCIJUIK-IKSCCAAZSA-N. The full InChI is InChI=1S/C24H24F2N2O4/c25-17-10-15-7-6-14(9-19(15)28-22(17)27)8-16-18(26)11-24(20(29)23(30)32-21(16)24)31-12-13-4-2-1-3-5-13/h1-7,9-10,16,18,20-21,23,29-30H,8,11-12H2,(H2,27,28)/t16-,18+,20+,21?,23?,24+/m1/s1.
What are the key properties of (3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3-diol?
(3R,3aS,5S,6S)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-5-fluoro-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3-diol has a molecular weight of 442.46 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 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-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3-diol is sourced from PubChem (CID 146346324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).