(3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid

C19H18FN3O5 — CID 166598620

IUPAC(3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid
SMILESO=CO.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1ccnc1-c1ccc2cccc(F)c2n1
InChIInChI=1S/C18H16FN3O3.CH2O2/c19-11-3-1-2-10-4-5-12(21-15(10)11)18-20-6-7-22(18)13-8-24-17-14(23)9-25-16(13)17;2-1-3/h1-7,13-14,16-17,23H,8-9H2;1H,(H,2,3)/t13-,14+,16+,17+;/m0./s1
InChIKeyHOQZJHIMPBVXKE-XVNSEMLOSA-N
MW387.37 g/mol
LogP1.64
Rot. Bonds2

About (3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid

(3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid (PubChem CID 166598620) has the molecular formula C19H18FN3O5 and a molecular weight of 387.37 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid
PubChem CID166598620
Molecular FormulaC19H18FN3O5
Molecular Weight387.37 g/mol
Exact Mass387.12
IUPAC Name(3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid
SMILESO=CO.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1ccnc1-c1ccc2cccc(F)c2n1
InChIInChI=1S/C18H16FN3O3.CH2O2/c19-11-3-1-2-10-4-5-12(21-15(10)11)18-20-6-7-22(18)13-8-24-17-14(23)9-25-16(13)17;2-1-3/h1-7,13-14,16-17,23H,8-9H2;1H,(H,2,3)/t13-,14+,16+,17+;/m0./s1
InChIKeyHOQZJHIMPBVXKE-XVNSEMLOSA-N
XLogP1.64
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid with MolForge

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Related Compounds

4-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]cyclohexane-1-carboxylic acid
CID 166615913
(3S,3aR,6R,6aR)-3-[2-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165421664
(3R,3aR,6R,6aR)-3-[2-(1-benzothiophen-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165426027
(3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165417753
(3S,3aR,6R,6aR)-3-[2-(3,4-dichlorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165419975
(3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 166612280
(3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid
CID 166598465
(3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165417763
(3R,3aR,6R,6aR)-3-[2-(4-methoxy-2,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165425849
2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid
CID 165418517
formic acid;trans-(1S,2S)-2-[2-(2-fluoro-6-methoxyphenyl)imidazol-1-yl]cyclopentan-1-ol
CID 163338029
[3-[2-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]ethyl]-1,2,4-oxadiazol-5-yl]methanol
CID 146043174

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid?
The IUPAC name of (3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid (CID 166598620) is (3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid.
What is the SMILES notation for (3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid?
The canonical SMILES for (3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid is O=CO.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1ccnc1-c1ccc2cccc(F)c2n1.
What is the InChIKey of (3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid?
The InChIKey is HOQZJHIMPBVXKE-XVNSEMLOSA-N. The full InChI is InChI=1S/C18H16FN3O3.CH2O2/c19-11-3-1-2-10-4-5-12(21-15(10)11)18-20-6-7-22(18)13-8-24-17-14(23)9-25-16(13)17;2-1-3/h1-7,13-14,16-17,23H,8-9H2;1H,(H,2,3)/t13-,14+,16+,17+;/m0./s1.
What are the key properties of (3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid?
(3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid has a molecular weight of 387.37 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid is sourced from PubChem (CID 166598620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).