(1R)-1-[4-fluoro-3-(5-fluoro-7-morpholin-4-ylquinazolin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol

C26H26F2N4O2 — CID 135268703

About (1R)-1-[4-fluoro-3-(5-fluoro-7-morpholin-4-ylquinazolin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol

(1R)-1-[4-fluoro-3-(5-fluoro-7-morpholin-4-ylquinazolin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol (PubChem CID 135268703) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is (1R)-1-[4-fluoro-3-(5-fluoro-7-morpholin-4-ylquinazolin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol.

Molecular Properties

• Compound Name: (1R)-1-[4-fluoro-3-(5-fluoro-7-morpholin-4-ylquinazolin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol
• PubChem CID: 135268703
• Molecular Formula: C26H26F2N4O2
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.20
• IUPAC Name: (1R)-1-[4-fluoro-3-(5-fluoro-7-morpholin-4-ylquinazolin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol
• SMILES: C=C/C=N/C(=C(C)C)[C@H](O)c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)cc(F)c23)c1
• InChI: InChI=1S/C26H26F2N4O2/c1-4-7-29-24(16(2)3)26(33)17-5-6-20(27)19(12-17)25-23-21(28)13-18(14-22(23)30-15-31-25)32-8-10-34-11-9-32/h4-7,12-15,26,33H,1,8-11H2,2-3H3/b29-7+/t26-/m1/s1
• InChIKey: KNZZZIJFERFNOG-VWIVFFFXSA-N
• XLogP: 5.00
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-fluoro-3-(5-fluoro-7-morpholin-4-ylquinazolin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol?

The IUPAC name of (1R)-1-[4-fluoro-3-(5-fluoro-7-morpholin-4-ylquinazolin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol (CID 135268703) is (1R)-1-[4-fluoro-3-(5-fluoro-7-morpholin-4-ylquinazolin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol.

What is the SMILES notation for (1R)-1-[4-fluoro-3-(5-fluoro-7-morpholin-4-ylquinazolin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol?

The canonical SMILES for (1R)-1-[4-fluoro-3-(5-fluoro-7-morpholin-4-ylquinazolin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol is C=C/C=N/C(=C(C)C)[C@H](O)c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)cc(F)c23)c1.

What is the InChIKey of (1R)-1-[4-fluoro-3-(5-fluoro-7-morpholin-4-ylquinazolin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol?

The InChIKey is KNZZZIJFERFNOG-VWIVFFFXSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-4-7-29-24(16(2)3)26(33)17-5-6-20(27)19(12-17)25-23-21(28)13-18(14-22(23)30-15-31-25)32-8-10-34-11-9-32/h4-7,12-15,26,33H,1,8-11H2,2-3H3/b29-7+/t26-/m1/s1.

What are the key properties of (1R)-1-[4-fluoro-3-(5-fluoro-7-morpholin-4-ylquinazolin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol?

(1R)-1-[4-fluoro-3-(5-fluoro-7-morpholin-4-ylquinazolin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol has a molecular weight of 464.52 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[4-fluoro-3-(5-fluoro-7-morpholin-4-ylquinazolin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol is sourced from PubChem (CID 135268703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).