6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C26H26FN7O2 — CID 137101116

About 6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101116) has the molecular formula C26H26FN7O2 and a molecular weight of 487.54 g/mol. Its IUPAC name is 6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

• Compound Name: 6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
• PubChem CID: 137101116
• Molecular Formula: C26H26FN7O2
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.21
• IUPAC Name: 6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
• SMILES: COc1cccc(F)c1CN1CCC[C@@H](N2Cc3cc4c(-c5ccnnc5)n[nH]c4cc3NC2=O)C1
• InChI: InChI=1S/C26H26FN7O2/c1-36-24-6-2-5-21(27)20(24)15-33-9-3-4-18(14-33)34-13-17-10-19-23(11-22(17)30-26(34)35)31-32-25(19)16-7-8-28-29-12-16/h2,5-8,10-12,18H,3-4,9,13-15H2,1H3,(H,30,35)(H,31,32)/t18-/m1/s1
• InChIKey: PAMVVGGRWWPLAC-GOSISDBHSA-N
• XLogP: 4.18
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?

The IUPAC name of 6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101116) is 6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

What is the SMILES notation for 6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?

The canonical SMILES for 6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is COc1cccc(F)c1CN1CCC[C@@H](N2Cc3cc4c(-c5ccnnc5)n[nH]c4cc3NC2=O)C1.

What is the InChIKey of 6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?

The InChIKey is PAMVVGGRWWPLAC-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-36-24-6-2-5-21(27)20(24)15-33-9-3-4-18(14-33)34-13-17-10-19-23(11-22(17)30-26(34)35)31-32-25(19)16-7-8-28-29-12-16/h2,5-8,10-12,18H,3-4,9,13-15H2,1H3,(H,30,35)(H,31,32)/t18-/m1/s1.

What are the key properties of 6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?

6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 487.54 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).