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

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 Name: 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
• Molecular Formula: C19H21FN4O3
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.16
• IUPAC Name: 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-hydroxy-1-oxa-4-azaspiro[5.5]undec-9-en-5-one
• SMILES: CC(c1ccc(-n2cc(F)cn2)nc1)N1CCOC2(CC=C(O)CC2)C1=O
• InChI: 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
• InChIKey: MTQMXHYPNZJEIL-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.40
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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).