[(2S,4R)-4-fluoro-1-(6-fluoroquinazolin-4-yl)pyrrolidin-2-yl]-morpholin-4-ylmethanone

C17H18F2N4O2 — CID 120929112

IUPAC[(2S,4R)-4-fluoro-1-(6-fluoroquinazolin-4-yl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1C[C@@H](F)CN1c1ncnc2ccc(F)cc12)N1CCOCC1
InChIInChI=1S/C17H18F2N4O2/c18-11-1-2-14-13(7-11)16(21-10-20-14)23-9-12(19)8-15(23)17(24)22-3-5-25-6-4-22/h1-2,7,10,12,15H,3-6,8-9H2/t12-,15+/m1/s1
InChIKeyIKMFIHSWACBMDV-DOMZBBRYSA-N
MW348.35 g/mol
LogP1.54
Rot. Bonds2

About [(2S,4R)-4-fluoro-1-(6-fluoroquinazolin-4-yl)pyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2S,4R)-4-fluoro-1-(6-fluoroquinazolin-4-yl)pyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 120929112) has the molecular formula C17H18F2N4O2 and a molecular weight of 348.35 g/mol. Its IUPAC name is [(2S,4R)-4-fluoro-1-(6-fluoroquinazolin-4-yl)pyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,4R)-4-fluoro-1-(6-fluoroquinazolin-4-yl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID120929112
Molecular FormulaC17H18F2N4O2
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name[(2S,4R)-4-fluoro-1-(6-fluoroquinazolin-4-yl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1C[C@@H](F)CN1c1ncnc2ccc(F)cc12)N1CCOCC1
InChIInChI=1S/C17H18F2N4O2/c18-11-1-2-14-13(7-11)16(21-10-20-14)23-9-12(19)8-15(23)17(24)22-3-5-25-6-4-22/h1-2,7,10,12,15H,3-6,8-9H2/t12-,15+/m1/s1
InChIKeyIKMFIHSWACBMDV-DOMZBBRYSA-N
XLogP1.54
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-fluoro-1-(6-fluoroquinazolin-4-yl)pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S,4R)-4-fluoro-1-(6-fluoroquinazolin-4-yl)pyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 120929112) is [(2S,4R)-4-fluoro-1-(6-fluoroquinazolin-4-yl)pyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S,4R)-4-fluoro-1-(6-fluoroquinazolin-4-yl)pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S,4R)-4-fluoro-1-(6-fluoroquinazolin-4-yl)pyrrolidin-2-yl]-morpholin-4-ylmethanone is O=C([C@@H]1C[C@@H](F)CN1c1ncnc2ccc(F)cc12)N1CCOCC1.
What is the InChIKey of [(2S,4R)-4-fluoro-1-(6-fluoroquinazolin-4-yl)pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is IKMFIHSWACBMDV-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H18F2N4O2/c18-11-1-2-14-13(7-11)16(21-10-20-14)23-9-12(19)8-15(23)17(24)22-3-5-25-6-4-22/h1-2,7,10,12,15H,3-6,8-9H2/t12-,15+/m1/s1.
What are the key properties of [(2S,4R)-4-fluoro-1-(6-fluoroquinazolin-4-yl)pyrrolidin-2-yl]-morpholin-4-ylmethanone?
[(2S,4R)-4-fluoro-1-(6-fluoroquinazolin-4-yl)pyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 348.35 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-fluoro-1-(6-fluoroquinazolin-4-yl)pyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 120929112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).