2-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(4-phenyl-4a,5-dihydro-1H-quinazolin-2-ylidene)amino]benzamide

C33H32FN5O2 — CID 137160157

About 2-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(4-phenyl-4a,5-dihydro-1H-quinazolin-2-ylidene)amino]benzamide

2-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(4-phenyl-4a,5-dihydro-1H-quinazolin-2-ylidene)amino]benzamide (PubChem CID 137160157) has the molecular formula C33H32FN5O2 and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(4-phenyl-4a,5-dihydro-1H-quinazolin-2-ylidene)amino]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(4-phenyl-4a,5-dihydro-1H-quinazolin-2-ylidene)amino]benzamide
• PubChem CID: 137160157
• Molecular Formula: C33H32FN5O2
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.25
• IUPAC Name: 2-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(4-phenyl-4a,5-dihydro-1H-quinazolin-2-ylidene)amino]benzamide
• SMILES: Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(/N=C2\N=C(c3ccccc3)C3CC=CC=C3N2)cc1F
• InChI: InChI=1S/C33H32FN5O2/c1-22-11-12-23(21-39-15-17-41-18-16-39)19-30(22)36-32(40)26-14-13-25(20-28(26)34)35-33-37-29-10-6-5-9-27(29)31(38-33)24-7-3-2-4-8-24/h2-8,10-14,19-20,27H,9,15-18,21H2,1H3,(H,35,37)(H,36,40)
• InChIKey: LFRFTFKJPGAMSE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 78.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(4-phenyl-4a,5-dihydro-1H-quinazolin-2-ylidene)amino]benzamide?

The IUPAC name of 2-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(4-phenyl-4a,5-dihydro-1H-quinazolin-2-ylidene)amino]benzamide (CID 137160157) is 2-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(4-phenyl-4a,5-dihydro-1H-quinazolin-2-ylidene)amino]benzamide.

What is the SMILES notation for 2-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(4-phenyl-4a,5-dihydro-1H-quinazolin-2-ylidene)amino]benzamide?

The canonical SMILES for 2-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(4-phenyl-4a,5-dihydro-1H-quinazolin-2-ylidene)amino]benzamide is Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(/N=C2\N=C(c3ccccc3)C3CC=CC=C3N2)cc1F.

What is the InChIKey of 2-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(4-phenyl-4a,5-dihydro-1H-quinazolin-2-ylidene)amino]benzamide?

The InChIKey is LFRFTFKJPGAMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O2/c1-22-11-12-23(21-39-15-17-41-18-16-39)19-30(22)36-32(40)26-14-13-25(20-28(26)34)35-33-37-29-10-6-5-9-27(29)31(38-33)24-7-3-2-4-8-24/h2-8,10-14,19-20,27H,9,15-18,21H2,1H3,(H,35,37)(H,36,40).

What are the key properties of 2-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(4-phenyl-4a,5-dihydro-1H-quinazolin-2-ylidene)amino]benzamide?

2-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(4-phenyl-4a,5-dihydro-1H-quinazolin-2-ylidene)amino]benzamide has a molecular weight of 549.65 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(4-phenyl-4a,5-dihydro-1H-quinazolin-2-ylidene)amino]benzamide is sourced from PubChem (CID 137160157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).