2-(1,2-benzoxazol-3-yl)-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone

C17H15FN4O3 — CID 121017622

IUPAC2-(1,2-benzoxazol-3-yl)-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCC(Oc2ncc(F)cn2)C1
InChIInChI=1S/C17H15FN4O3/c18-11-8-19-17(20-9-11)24-12-5-6-22(10-12)16(23)7-14-13-3-1-2-4-15(13)25-21-14/h1-4,8-9,12H,5-7,10H2
InChIKeyKMUHKALDCBACPX-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.98
Rot. Bonds4

About 2-(1,2-benzoxazol-3-yl)-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone (PubChem CID 121017622) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
PubChem CID121017622
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCC(Oc2ncc(F)cn2)C1
InChIInChI=1S/C17H15FN4O3/c18-11-8-19-17(20-9-11)24-12-5-6-22(10-12)16(23)7-14-13-3-1-2-4-15(13)25-21-14/h1-4,8-9,12H,5-7,10H2
InChIKeyKMUHKALDCBACPX-UHFFFAOYSA-N
XLogP1.98
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,2-benzoxazol-3-yl)-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]ethanone
CID 124568654
1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-phenylethanone
CID 139023328
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
CID 80659996
2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone
CID 63397987
3-[2-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 119100380
2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 129355253
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224813
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
2-(1,2-benzoxazol-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63264257
2-(1,2-benzoxazol-3-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62534270
2-(1,2-benzoxazol-3-yl)-1-(4-chloro-3-methylpiperidin-1-yl)ethanone
CID 114682976
2-(1,2-benzoxazol-3-yl)-1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]ethanone
CID 121017833

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone (CID 121017622) is 2-(1,2-benzoxazol-3-yl)-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone is O=C(Cc1noc2ccccc12)N1CCC(Oc2ncc(F)cn2)C1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone?
The InChIKey is KMUHKALDCBACPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3/c18-11-8-19-17(20-9-11)24-12-5-6-22(10-12)16(23)7-14-13-3-1-2-4-15(13)25-21-14/h1-4,8-9,12H,5-7,10H2.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone has a molecular weight of 342.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 121017622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).