[(3aR,7aR)-2-[(8-fluoroquinolin-2-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

C18H21FN2O2 — CID 137342768

IUPAC[(3aR,7aR)-2-[(8-fluoroquinolin-2-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESOC[C@]12CCOC[C@H]1CN(Cc1ccc3cccc(F)c3n1)C2
InChIInChI=1S/C18H21FN2O2/c19-16-3-1-2-13-4-5-15(20-17(13)16)9-21-8-14-10-23-7-6-18(14,11-21)12-22/h1-5,14,22H,6-12H2/t14-,18-/m1/s1
InChIKeyPIXWNCFAIQSWAJ-RDTXWAMCSA-N
MW316.38 g/mol
LogP2.20
Rot. Bonds3

About [(3aR,7aR)-2-[(8-fluoroquinolin-2-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

[(3aR,7aR)-2-[(8-fluoroquinolin-2-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (PubChem CID 137342768) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is [(3aR,7aR)-2-[(8-fluoroquinolin-2-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.

Molecular Properties

Compound Name[(3aR,7aR)-2-[(8-fluoroquinolin-2-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
PubChem CID137342768
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name[(3aR,7aR)-2-[(8-fluoroquinolin-2-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESOC[C@]12CCOC[C@H]1CN(Cc1ccc3cccc(F)c3n1)C2
InChIInChI=1S/C18H21FN2O2/c19-16-3-1-2-13-4-5-15(20-17(13)16)9-21-8-14-10-23-7-6-18(14,11-21)12-22/h1-5,14,22H,6-12H2/t14-,18-/m1/s1
InChIKeyPIXWNCFAIQSWAJ-RDTXWAMCSA-N
XLogP2.20
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-[(8-fluoroquinolin-2-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The IUPAC name of [(3aR,7aR)-2-[(8-fluoroquinolin-2-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (CID 137342768) is [(3aR,7aR)-2-[(8-fluoroquinolin-2-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.
What is the SMILES notation for [(3aR,7aR)-2-[(8-fluoroquinolin-2-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The canonical SMILES for [(3aR,7aR)-2-[(8-fluoroquinolin-2-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is OC[C@]12CCOC[C@H]1CN(Cc1ccc3cccc(F)c3n1)C2.
What is the InChIKey of [(3aR,7aR)-2-[(8-fluoroquinolin-2-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The InChIKey is PIXWNCFAIQSWAJ-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H21FN2O2/c19-16-3-1-2-13-4-5-15(20-17(13)16)9-21-8-14-10-23-7-6-18(14,11-21)12-22/h1-5,14,22H,6-12H2/t14-,18-/m1/s1.
What are the key properties of [(3aR,7aR)-2-[(8-fluoroquinolin-2-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
[(3aR,7aR)-2-[(8-fluoroquinolin-2-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol has a molecular weight of 316.38 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-[(8-fluoroquinolin-2-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is sourced from PubChem (CID 137342768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).