2-chloro-6-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide

C27H24ClFN2O3 — CID 69213332

About 2-chloro-6-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide

2-chloro-6-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide (PubChem CID 69213332) has the molecular formula C27H24ClFN2O3 and a molecular weight of 478.95 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-6-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
• PubChem CID: 69213332
• Molecular Formula: C27H24ClFN2O3
• Molecular Weight: 478.95 g/mol
• Exact Mass: 478.15
• IUPAC Name: 2-chloro-6-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)c3c(F)cccc3Cl)c1)NC(C)(C)C2
• InChI: InChI=1S/C27H24ClFN2O3/c1-27(2)15-17-10-11-19(34-3)13-20(17)23(31-27)14-24(32)16-6-4-7-18(12-16)30-26(33)25-21(28)8-5-9-22(25)29/h4-14,31H,15H2,1-3H3,(H,30,33)/b23-14-
• InChIKey: AZMVBZZLQJQXPH-UCQKPKSFSA-N
• XLogP: 5.89
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.95
LogP ≤ 5	5.89
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 2-chloro-6-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide?

The IUPAC name of 2-chloro-6-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide (CID 69213332) is 2-chloro-6-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide.

What is the SMILES notation for 2-chloro-6-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide?

The canonical SMILES for 2-chloro-6-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)c3c(F)cccc3Cl)c1)NC(C)(C)C2.

What is the InChIKey of 2-chloro-6-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide?

The InChIKey is AZMVBZZLQJQXPH-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H24ClFN2O3/c1-27(2)15-17-10-11-19(34-3)13-20(17)23(31-27)14-24(32)16-6-4-7-18(12-16)30-26(33)25-21(28)8-5-9-22(25)29/h4-14,31H,15H2,1-3H3,(H,30,33)/b23-14-.

What are the key properties of 2-chloro-6-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide?

2-chloro-6-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide has a molecular weight of 478.95 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide is sourced from PubChem (CID 69213332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).