1-[(5R)-5-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one

C23H23FN4O2 — CID 177023885

About 1-[(5R)-5-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[(5R)-5-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 177023885) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-[(5R)-5-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(5R)-5-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one
• PubChem CID: 177023885
• Molecular Formula: C23H23FN4O2
• Molecular Weight: 406.46 g/mol
• Exact Mass: 406.18
• IUPAC Name: 1-[(5R)-5-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCC[C@H]2c2[nH]c3nnc(-c4cccc(F)c4O)cc3c2C)C1
• InChI: InChI=1S/C23H23FN4O2/c1-3-19(29)28-11-23(12-28)9-5-7-16(23)20-13(2)15-10-18(26-27-22(15)25-20)14-6-4-8-17(24)21(14)30/h3-4,6,8,10,16,30H,1,5,7,9,11-12H2,2H3,(H,25,27)/t16-/m0/s1
• InChIKey: VJKQIBWZVRYTFZ-INIZCTEOSA-N
• XLogP: 4.06
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.46
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(5R)-5-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 177023885) is 1-[(5R)-5-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(5R)-5-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(5R)-5-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCC[C@H]2c2[nH]c3nnc(-c4cccc(F)c4O)cc3c2C)C1.

What is the InChIKey of 1-[(5R)-5-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The InChIKey is VJKQIBWZVRYTFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-3-19(29)28-11-23(12-28)9-5-7-16(23)20-13(2)15-10-18(26-27-22(15)25-20)14-6-4-8-17(24)21(14)30/h3-4,6,8,10,16,30H,1,5,7,9,11-12H2,2H3,(H,25,27)/t16-/m0/s1.

What are the key properties of 1-[(5R)-5-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one?

1-[(5R)-5-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 406.46 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5R)-5-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 177023885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).