4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-hydroxy-1-oxa-4-azaspiro[5.5]undec-9-en-5-one

C19H21FN4O3 — CID 167140801

IUPAC4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-hydroxy-1-oxa-4-azaspiro[5.5]undec-9-en-5-one
SMILESCC(c1ccc(-n2cc(F)cn2)nc1)N1CCOC2(CC=C(O)CC2)C1=O
InChIInChI=1S/C19H21FN4O3/c1-13(14-2-3-17(21-10-14)24-12-15(20)11-22-24)23-8-9-27-19(18(23)26)6-4-16(25)5-7-19/h2-4,10-13,25H,5-9H2,1H3
InChIKeyMTQMXHYPNZJEIL-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.69
Rot. Bonds3

About 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-hydroxy-1-oxa-4-azaspiro[5.5]undec-9-en-5-one

4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-hydroxy-1-oxa-4-azaspiro[5.5]undec-9-en-5-one (PubChem CID 167140801) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-hydroxy-1-oxa-4-azaspiro[5.5]undec-9-en-5-one.

Molecular Properties

Compound Name4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-hydroxy-1-oxa-4-azaspiro[5.5]undec-9-en-5-one
PubChem CID167140801
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-hydroxy-1-oxa-4-azaspiro[5.5]undec-9-en-5-one
SMILESCC(c1ccc(-n2cc(F)cn2)nc1)N1CCOC2(CC=C(O)CC2)C1=O
InChIInChI=1S/C19H21FN4O3/c1-13(14-2-3-17(21-10-14)24-12-15(20)11-22-24)23-8-9-27-19(18(23)26)6-4-16(25)5-7-19/h2-4,10-13,25H,5-9H2,1H3
InChIKeyMTQMXHYPNZJEIL-UHFFFAOYSA-N
XLogP2.69
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-hydroxy-1-oxa-4-azaspiro[5.5]undec-9-en-5-one?
The IUPAC name of 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-hydroxy-1-oxa-4-azaspiro[5.5]undec-9-en-5-one (CID 167140801) is 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-hydroxy-1-oxa-4-azaspiro[5.5]undec-9-en-5-one.
What is the SMILES notation for 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-hydroxy-1-oxa-4-azaspiro[5.5]undec-9-en-5-one?
The canonical SMILES for 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-hydroxy-1-oxa-4-azaspiro[5.5]undec-9-en-5-one is CC(c1ccc(-n2cc(F)cn2)nc1)N1CCOC2(CC=C(O)CC2)C1=O.
What is the InChIKey of 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-hydroxy-1-oxa-4-azaspiro[5.5]undec-9-en-5-one?
The InChIKey is MTQMXHYPNZJEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-13(14-2-3-17(21-10-14)24-12-15(20)11-22-24)23-8-9-27-19(18(23)26)6-4-16(25)5-7-19/h2-4,10-13,25H,5-9H2,1H3.
What are the key properties of 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-hydroxy-1-oxa-4-azaspiro[5.5]undec-9-en-5-one?
4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-hydroxy-1-oxa-4-azaspiro[5.5]undec-9-en-5-one has a molecular weight of 372.40 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-hydroxy-1-oxa-4-azaspiro[5.5]undec-9-en-5-one is sourced from PubChem (CID 167140801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).