2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde

C34H32FN7O5 — CID 86676933

About 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde

2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde (PubChem CID 86676933) has the molecular formula C34H32FN7O5 and a molecular weight of 637.67 g/mol. Its IUPAC name is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
• PubChem CID: 86676933
• Molecular Formula: C34H32FN7O5
• Molecular Weight: 637.67 g/mol
• Exact Mass: 637.24
• IUPAC Name: 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
• SMILES: Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
• InChI: InChI=1S/C34H32FN7O5/c1-34(2,3)23-13-21-17-38-42(33(46)29(21)26(35)15-23)30-25(19-43)24(7-8-36-30)22-14-27(32(45)40(4)18-22)39-28-6-5-20(16-37-28)31(44)41-9-11-47-12-10-41/h5-8,13-19H,9-12H2,1-4H3,(H,37,39)
• InChIKey: OTZLRQVCXZNAPA-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 141.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.67
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?

The IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde (CID 86676933) is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde.

What is the SMILES notation for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?

The canonical SMILES for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde is Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.

What is the InChIKey of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?

The InChIKey is OTZLRQVCXZNAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN7O5/c1-34(2,3)23-13-21-17-38-42(33(46)29(21)26(35)15-23)30-25(19-43)24(7-8-36-30)22-14-27(32(45)40(4)18-22)39-28-6-5-20(16-37-28)31(44)41-9-11-47-12-10-41/h5-8,13-19H,9-12H2,1-4H3,(H,37,39).

What are the key properties of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?

2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde has a molecular weight of 637.67 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 86676933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).