[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone

C29H30FN7O2 — CID 86301367

About [(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone

[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone (PubChem CID 86301367) has the molecular formula C29H30FN7O2 and a molecular weight of 527.60 g/mol. Its IUPAC name is [(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
• PubChem CID: 86301367
• Molecular Formula: C29H30FN7O2
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.24
• IUPAC Name: [(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
• SMILES: COc1ccc(-c2cc(C)c3ncnc(N4CCc5ccc(C(=O)N6CC[C@H](N)[C@H](F)C6)cc5C4)c3c2)nn1
• InChI: InChI=1S/C29H30FN7O2/c1-17-11-20(25-5-6-26(39-2)35-34-25)13-22-27(17)32-16-33-28(22)36-9-7-18-3-4-19(12-21(18)14-36)29(38)37-10-8-24(31)23(30)15-37/h3-6,11-13,16,23-24H,7-10,14-15,31H2,1-2H3/t23-,24+/m1/s1
• InChIKey: QTEBPMKWMJFRLV-RPWUZVMVSA-N
• XLogP: 3.48
• TPSA: 110.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone?

The IUPAC name of [(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone (CID 86301367) is [(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone.

What is the SMILES notation for [(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone?

The canonical SMILES for [(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone is COc1ccc(-c2cc(C)c3ncnc(N4CCc5ccc(C(=O)N6CC[C@H](N)[C@H](F)C6)cc5C4)c3c2)nn1.

What is the InChIKey of [(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone?

The InChIKey is QTEBPMKWMJFRLV-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H30FN7O2/c1-17-11-20(25-5-6-26(39-2)35-34-25)13-22-27(17)32-16-33-28(22)36-9-7-18-3-4-19(12-21(18)14-36)29(38)37-10-8-24(31)23(30)15-37/h3-6,11-13,16,23-24H,7-10,14-15,31H2,1-2H3/t23-,24+/m1/s1.

What are the key properties of [(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone?

[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone has a molecular weight of 527.60 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone is sourced from PubChem (CID 86301367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).