(3S,4R)-3-[(2S)-1-(6,7-difluoroquinoxalin-2-yl)pyrrolidin-2-yl]oxan-4-ol

C17H19F2N3O2 — CID 129491909

IUPAC(3S,4R)-3-[(2S)-1-(6,7-difluoroquinoxalin-2-yl)pyrrolidin-2-yl]oxan-4-ol
SMILESO[C@@H]1CCOC[C@@H]1[C@@H]1CCCN1c1cnc2cc(F)c(F)cc2n1
InChIInChI=1S/C17H19F2N3O2/c18-11-6-13-14(7-12(11)19)21-17(8-20-13)22-4-1-2-15(22)10-9-24-5-3-16(10)23/h6-8,10,15-16,23H,1-5,9H2/t10-,15+,16-/m1/s1
InChIKeyIJGHNBGCZAHHBW-HPEXNQPKSA-N
MW335.35 g/mol
LogP2.27
Rot. Bonds2

About (3S,4R)-3-[(2S)-1-(6,7-difluoroquinoxalin-2-yl)pyrrolidin-2-yl]oxan-4-ol

(3S,4R)-3-[(2S)-1-(6,7-difluoroquinoxalin-2-yl)pyrrolidin-2-yl]oxan-4-ol (PubChem CID 129491909) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is (3S,4R)-3-[(2S)-1-(6,7-difluoroquinoxalin-2-yl)pyrrolidin-2-yl]oxan-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-[(2S)-1-(6,7-difluoroquinoxalin-2-yl)pyrrolidin-2-yl]oxan-4-ol
PubChem CID129491909
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name(3S,4R)-3-[(2S)-1-(6,7-difluoroquinoxalin-2-yl)pyrrolidin-2-yl]oxan-4-ol
SMILESO[C@@H]1CCOC[C@@H]1[C@@H]1CCCN1c1cnc2cc(F)c(F)cc2n1
InChIInChI=1S/C17H19F2N3O2/c18-11-6-13-14(7-12(11)19)21-17(8-20-13)22-4-1-2-15(22)10-9-24-5-3-16(10)23/h6-8,10,15-16,23H,1-5,9H2/t10-,15+,16-/m1/s1
InChIKeyIJGHNBGCZAHHBW-HPEXNQPKSA-N
XLogP2.27
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(2S)-1-(6,7-difluoroquinoxalin-2-yl)pyrrolidin-2-yl]oxan-4-ol?
The IUPAC name of (3S,4R)-3-[(2S)-1-(6,7-difluoroquinoxalin-2-yl)pyrrolidin-2-yl]oxan-4-ol (CID 129491909) is (3S,4R)-3-[(2S)-1-(6,7-difluoroquinoxalin-2-yl)pyrrolidin-2-yl]oxan-4-ol.
What is the SMILES notation for (3S,4R)-3-[(2S)-1-(6,7-difluoroquinoxalin-2-yl)pyrrolidin-2-yl]oxan-4-ol?
The canonical SMILES for (3S,4R)-3-[(2S)-1-(6,7-difluoroquinoxalin-2-yl)pyrrolidin-2-yl]oxan-4-ol is O[C@@H]1CCOC[C@@H]1[C@@H]1CCCN1c1cnc2cc(F)c(F)cc2n1.
What is the InChIKey of (3S,4R)-3-[(2S)-1-(6,7-difluoroquinoxalin-2-yl)pyrrolidin-2-yl]oxan-4-ol?
The InChIKey is IJGHNBGCZAHHBW-HPEXNQPKSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c18-11-6-13-14(7-12(11)19)21-17(8-20-13)22-4-1-2-15(22)10-9-24-5-3-16(10)23/h6-8,10,15-16,23H,1-5,9H2/t10-,15+,16-/m1/s1.
What are the key properties of (3S,4R)-3-[(2S)-1-(6,7-difluoroquinoxalin-2-yl)pyrrolidin-2-yl]oxan-4-ol?
(3S,4R)-3-[(2S)-1-(6,7-difluoroquinoxalin-2-yl)pyrrolidin-2-yl]oxan-4-ol has a molecular weight of 335.35 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(2S)-1-(6,7-difluoroquinoxalin-2-yl)pyrrolidin-2-yl]oxan-4-ol is sourced from PubChem (CID 129491909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).