N-[(E)-4-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-4-hydroxy-3-(prop-2-enylideneamino)but-2-en-2-yl]-N-propylacetamide

C30H34FN5O3 — CID 135268780

About N-[(E)-4-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-4-hydroxy-3-(prop-2-enylideneamino)but-2-en-2-yl]-N-propylacetamide

N-[(E)-4-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-4-hydroxy-3-(prop-2-enylideneamino)but-2-en-2-yl]-N-propylacetamide (PubChem CID 135268780) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is N-[(E)-4-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-4-hydroxy-3-(prop-2-enylideneamino)but-2-en-2-yl]-N-propylacetamide.

Molecular Properties

• Compound Name: N-[(E)-4-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-4-hydroxy-3-(prop-2-enylideneamino)but-2-en-2-yl]-N-propylacetamide
• PubChem CID: 135268780
• Molecular Formula: C30H34FN5O3
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.26
• IUPAC Name: N-[(E)-4-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-4-hydroxy-3-(prop-2-enylideneamino)but-2-en-2-yl]-N-propylacetamide
• SMILES: C=C/C=N/C(=C(\C)N(CCC)C(C)=O)C(O)c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)ccc23)c1
• InChI: InChI=1S/C30H34FN5O3/c1-5-11-32-28(20(3)36(12-6-2)21(4)37)30(38)22-7-10-26(31)25(17-22)29-24-9-8-23(18-27(24)33-19-34-29)35-13-15-39-16-14-35/h5,7-11,17-19,30,38H,1,6,12-16H2,2-4H3/b28-20+,32-11+
• InChIKey: MTOKZQSFBZSRSQ-JBZNLKBOSA-N
• XLogP: 5.05
• TPSA: 91.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-4-hydroxy-3-(prop-2-enylideneamino)but-2-en-2-yl]-N-propylacetamide?

The IUPAC name of N-[(E)-4-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-4-hydroxy-3-(prop-2-enylideneamino)but-2-en-2-yl]-N-propylacetamide (CID 135268780) is N-[(E)-4-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-4-hydroxy-3-(prop-2-enylideneamino)but-2-en-2-yl]-N-propylacetamide.

What is the SMILES notation for N-[(E)-4-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-4-hydroxy-3-(prop-2-enylideneamino)but-2-en-2-yl]-N-propylacetamide?

The canonical SMILES for N-[(E)-4-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-4-hydroxy-3-(prop-2-enylideneamino)but-2-en-2-yl]-N-propylacetamide is C=C/C=N/C(=C(\C)N(CCC)C(C)=O)C(O)c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)ccc23)c1.

What is the InChIKey of N-[(E)-4-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-4-hydroxy-3-(prop-2-enylideneamino)but-2-en-2-yl]-N-propylacetamide?

The InChIKey is MTOKZQSFBZSRSQ-JBZNLKBOSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-5-11-32-28(20(3)36(12-6-2)21(4)37)30(38)22-7-10-26(31)25(17-22)29-24-9-8-23(18-27(24)33-19-34-29)35-13-15-39-16-14-35/h5,7-11,17-19,30,38H,1,6,12-16H2,2-4H3/b28-20+,32-11+.

What are the key properties of N-[(E)-4-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-4-hydroxy-3-(prop-2-enylideneamino)but-2-en-2-yl]-N-propylacetamide?

N-[(E)-4-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-4-hydroxy-3-(prop-2-enylideneamino)but-2-en-2-yl]-N-propylacetamide has a molecular weight of 531.63 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-4-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-4-hydroxy-3-(prop-2-enylideneamino)but-2-en-2-yl]-N-propylacetamide is sourced from PubChem (CID 135268780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).