methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

C26H24ClFN2O5 — CID 92819038

About methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (PubChem CID 92819038) has the molecular formula C26H24ClFN2O5 and a molecular weight of 498.94 g/mol. Its IUPAC name is methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
• PubChem CID: 92819038
• Molecular Formula: C26H24ClFN2O5
• Molecular Weight: 498.94 g/mol
• Exact Mass: 498.14
• IUPAC Name: methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1c(F)cccc1Cl
• InChI: InChI=1S/C26H24ClFN2O5/c1-33-21-13-15-11-12-30(26(32)29-20-10-5-4-7-16(20)25(31)35-3)24(17(15)14-22(21)34-2)23-18(27)8-6-9-19(23)28/h4-10,13-14,24H,11-12H2,1-3H3,(H,29,32)/t24-/m0/s1
• InChIKey: KJEYQIOWKIASRK-DEOSSOPVSA-N
• XLogP: 5.46
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.94
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?

The IUPAC name of methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (CID 92819038) is methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?

The canonical SMILES for methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1c(F)cccc1Cl.

What is the InChIKey of methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?

The InChIKey is KJEYQIOWKIASRK-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24ClFN2O5/c1-33-21-13-15-11-12-30(26(32)29-20-10-5-4-7-16(20)25(31)35-3)24(17(15)14-22(21)34-2)23-18(27)8-6-9-19(23)28/h4-10,13-14,24H,11-12H2,1-3H3,(H,29,32)/t24-/m0/s1.

What are the key properties of methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?

methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate has a molecular weight of 498.94 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is sourced from PubChem (CID 92819038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).