(3S,4R)-3-[(2S)-1-(5-fluoroquinazolin-4-yl)pyrrolidin-2-yl]oxan-4-ol

C17H20FN3O2 — CID 100684861

IUPAC(3S,4R)-3-[(2S)-1-(5-fluoroquinazolin-4-yl)pyrrolidin-2-yl]oxan-4-ol
SMILESO[C@@H]1CCOC[C@@H]1[C@@H]1CCCN1c1ncnc2cccc(F)c12
InChIInChI=1S/C17H20FN3O2/c18-12-3-1-4-13-16(12)17(20-10-19-13)21-7-2-5-14(21)11-9-23-8-6-15(11)22/h1,3-4,10-11,14-15,22H,2,5-9H2/t11-,14+,15-/m1/s1
InChIKeyAYDBJIMBHRNLAC-BYCMXARLSA-N
MW317.36 g/mol
LogP2.14
Rot. Bonds2

About (3S,4R)-3-[(2S)-1-(5-fluoroquinazolin-4-yl)pyrrolidin-2-yl]oxan-4-ol

(3S,4R)-3-[(2S)-1-(5-fluoroquinazolin-4-yl)pyrrolidin-2-yl]oxan-4-ol (PubChem CID 100684861) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is (3S,4R)-3-[(2S)-1-(5-fluoroquinazolin-4-yl)pyrrolidin-2-yl]oxan-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-[(2S)-1-(5-fluoroquinazolin-4-yl)pyrrolidin-2-yl]oxan-4-ol
PubChem CID100684861
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name(3S,4R)-3-[(2S)-1-(5-fluoroquinazolin-4-yl)pyrrolidin-2-yl]oxan-4-ol
SMILESO[C@@H]1CCOC[C@@H]1[C@@H]1CCCN1c1ncnc2cccc(F)c12
InChIInChI=1S/C17H20FN3O2/c18-12-3-1-4-13-16(12)17(20-10-19-13)21-7-2-5-14(21)11-9-23-8-6-15(11)22/h1,3-4,10-11,14-15,22H,2,5-9H2/t11-,14+,15-/m1/s1
InChIKeyAYDBJIMBHRNLAC-BYCMXARLSA-N
XLogP2.14
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.14
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-(5-fluoroquinazolin-4-yl)pyrrolidin-2-yl]oxan-4-ol?
The IUPAC name of (3S,4R)-3-[(2S)-1-(5-fluoroquinazolin-4-yl)pyrrolidin-2-yl]oxan-4-ol (CID 100684861) is (3S,4R)-3-[(2S)-1-(5-fluoroquinazolin-4-yl)pyrrolidin-2-yl]oxan-4-ol.
What is the SMILES notation for (3S,4R)-3-[(2S)-1-(5-fluoroquinazolin-4-yl)pyrrolidin-2-yl]oxan-4-ol?
The canonical SMILES for (3S,4R)-3-[(2S)-1-(5-fluoroquinazolin-4-yl)pyrrolidin-2-yl]oxan-4-ol is O[C@@H]1CCOC[C@@H]1[C@@H]1CCCN1c1ncnc2cccc(F)c12.
What is the InChIKey of (3S,4R)-3-[(2S)-1-(5-fluoroquinazolin-4-yl)pyrrolidin-2-yl]oxan-4-ol?
The InChIKey is AYDBJIMBHRNLAC-BYCMXARLSA-N. The full InChI is InChI=1S/C17H20FN3O2/c18-12-3-1-4-13-16(12)17(20-10-19-13)21-7-2-5-14(21)11-9-23-8-6-15(11)22/h1,3-4,10-11,14-15,22H,2,5-9H2/t11-,14+,15-/m1/s1.
What are the key properties of (3S,4R)-3-[(2S)-1-(5-fluoroquinazolin-4-yl)pyrrolidin-2-yl]oxan-4-ol?
(3S,4R)-3-[(2S)-1-(5-fluoroquinazolin-4-yl)pyrrolidin-2-yl]oxan-4-ol has a molecular weight of 317.36 g/mol, XLogP of 2.14, 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-(5-fluoroquinazolin-4-yl)pyrrolidin-2-yl]oxan-4-ol is sourced from PubChem (CID 100684861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).