4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide

C27H25FN2O3 — CID 69209550

About 4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide

4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide (PubChem CID 69209550) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
• PubChem CID: 69209550
• Molecular Formula: C27H25FN2O3
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.18
• IUPAC Name: 4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
• SMILES: COc1ccc2c(c1)/C(=C/C(=O)c1cccc(NC(=O)c3ccc(F)cc3)c1)NC(C)(C)C2
• InChI: InChI=1S/C27H25FN2O3/c1-27(2)16-19-9-12-22(33-3)14-23(19)24(30-27)15-25(31)18-5-4-6-21(13-18)29-26(32)17-7-10-20(28)11-8-17/h4-15,30H,16H2,1-3H3,(H,29,32)/b24-15-
• InChIKey: MQIIRKQLJUGRPF-IWIPYMOSSA-N
• XLogP: 5.23
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide?

The IUPAC name of 4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide (CID 69209550) is 4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide?

The canonical SMILES for 4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide is COc1ccc2c(c1)/C(=C/C(=O)c1cccc(NC(=O)c3ccc(F)cc3)c1)NC(C)(C)C2.

What is the InChIKey of 4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide?

The InChIKey is MQIIRKQLJUGRPF-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-27(2)16-19-9-12-22(33-3)14-23(19)24(30-27)15-25(31)18-5-4-6-21(13-18)29-26(32)17-7-10-20(28)11-8-17/h4-15,30H,16H2,1-3H3,(H,29,32)/b24-15-.

What are the key properties of 4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide?

4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide has a molecular weight of 444.51 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide is sourced from PubChem (CID 69209550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).