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

C34H36FN7O5 — CID 123676207

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

2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxodiazinan-3-yl]benzaldehyde (PubChem CID 123676207) has the molecular formula C34H36FN7O5 and a molecular weight of 641.70 g/mol. Its IUPAC name is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxodiazinan-3-yl]benzaldehyde.

Molecular Properties

• Compound Name: 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxodiazinan-3-yl]benzaldehyde
• PubChem CID: 123676207
• Molecular Formula: C34H36FN7O5
• Molecular Weight: 641.70 g/mol
• Exact Mass: 641.28
• IUPAC Name: 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxodiazinan-3-yl]benzaldehyde
• SMILES: CN1NC(c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2C=O)CC(Nc2ccc(C(=O)N3CCOCC3)cn2)C1=O
• InChI: InChI=1S/C34H36FN7O5/c1-34(2,3)22-14-21-18-37-42(33(46)30(21)25(35)15-22)28-7-5-6-23(24(28)19-43)26-16-27(32(45)40(4)39-26)38-29-9-8-20(17-36-29)31(44)41-10-12-47-13-11-41/h5-9,14-15,17-19,26-27,39H,10-13,16H2,1-4H3,(H,36,38)
• InChIKey: RFXULIHDMNXOCD-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 138.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.70
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxodiazinan-3-yl]benzaldehyde?

The IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxodiazinan-3-yl]benzaldehyde (CID 123676207) is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxodiazinan-3-yl]benzaldehyde.

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

The canonical SMILES for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxodiazinan-3-yl]benzaldehyde is CN1NC(c2cccc(-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)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxodiazinan-3-yl]benzaldehyde?

The InChIKey is RFXULIHDMNXOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN7O5/c1-34(2,3)22-14-21-18-37-42(33(46)30(21)25(35)15-22)28-7-5-6-23(24(28)19-43)26-16-27(32(45)40(4)39-26)38-29-9-8-20(17-36-29)31(44)41-10-12-47-13-11-41/h5-9,14-15,17-19,26-27,39H,10-13,16H2,1-4H3,(H,36,38).

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

2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxodiazinan-3-yl]benzaldehyde has a molecular weight of 641.70 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxodiazinan-3-yl]benzaldehyde is sourced from PubChem (CID 123676207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).