7-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-6-hydroxy-3-methylquinazolin-4-one

C23H25FN6O2 — CID 166586623

About 7-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-6-hydroxy-3-methylquinazolin-4-one

7-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-6-hydroxy-3-methylquinazolin-4-one (PubChem CID 166586623) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 7-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-6-hydroxy-3-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 7-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-6-hydroxy-3-methylquinazolin-4-one
• PubChem CID: 166586623
• Molecular Formula: C23H25FN6O2
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.20
• IUPAC Name: 7-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-6-hydroxy-3-methylquinazolin-4-one
• SMILES: Cn1cnc2cc(-c3ccc(N(C4CC4)C4C[C@H]5CC[C@H](N5)C4F)nn3)c(O)cc2c1=O
• InChI: InChI=1S/C23H25FN6O2/c1-29-11-25-18-9-14(20(31)10-15(18)23(29)32)16-6-7-21(28-27-16)30(13-3-4-13)19-8-12-2-5-17(26-12)22(19)24/h6-7,9-13,17,19,22,26,31H,2-5,8H2,1H3/t12-,17+,19?,22?/m1/s1
• InChIKey: KATNTKGWXJWWNW-XKEXGSEUSA-N
• XLogP: 2.30
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-6-hydroxy-3-methylquinazolin-4-one?

The IUPAC name of 7-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-6-hydroxy-3-methylquinazolin-4-one (CID 166586623) is 7-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-6-hydroxy-3-methylquinazolin-4-one.

What is the SMILES notation for 7-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-6-hydroxy-3-methylquinazolin-4-one?

The canonical SMILES for 7-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-6-hydroxy-3-methylquinazolin-4-one is Cn1cnc2cc(-c3ccc(N(C4CC4)C4C[C@H]5CC[C@H](N5)C4F)nn3)c(O)cc2c1=O.

What is the InChIKey of 7-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-6-hydroxy-3-methylquinazolin-4-one?

The InChIKey is KATNTKGWXJWWNW-XKEXGSEUSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-29-11-25-18-9-14(20(31)10-15(18)23(29)32)16-6-7-21(28-27-16)30(13-3-4-13)19-8-12-2-5-17(26-12)22(19)24/h6-7,9-13,17,19,22,26,31H,2-5,8H2,1H3/t12-,17+,19?,22?/m1/s1.

What are the key properties of 7-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-6-hydroxy-3-methylquinazolin-4-one?

7-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-6-hydroxy-3-methylquinazolin-4-one has a molecular weight of 436.49 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-6-hydroxy-3-methylquinazolin-4-one is sourced from PubChem (CID 166586623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).