benzyl 8-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C38H39FN4O6S — CID 176701330

About benzyl 8-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 8-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 176701330) has the molecular formula C38H39FN4O6S and a molecular weight of 698.82 g/mol. Its IUPAC name is benzyl 8-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 8-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 176701330
• Molecular Formula: C38H39FN4O6S
• Molecular Weight: 698.82 g/mol
• Exact Mass: 698.26
• IUPAC Name: benzyl 8-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCOCCOc1cc(F)ccc1-c1nnc(-c2cccc3c2CN(C(=O)OCc2ccccc2)CC3)c2ccsc12
• InChI: InChI=1S/C38H39FN4O6S/c1-38(2,3)49-36(44)40-16-18-46-19-20-47-32-22-27(39)12-13-29(32)34-35-30(15-21-50-35)33(41-42-34)28-11-7-10-26-14-17-43(23-31(26)28)37(45)48-24-25-8-5-4-6-9-25/h4-13,15,21-22H,14,16-20,23-24H2,1-3H3,(H,40,44)
• InChIKey: MHAWQIGUKLXBID-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.82
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 8-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of benzyl 8-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 176701330) is benzyl 8-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for benzyl 8-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for benzyl 8-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)NCCOCCOc1cc(F)ccc1-c1nnc(-c2cccc3c2CN(C(=O)OCc2ccccc2)CC3)c2ccsc12.

What is the InChIKey of benzyl 8-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is MHAWQIGUKLXBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN4O6S/c1-38(2,3)49-36(44)40-16-18-46-19-20-47-32-22-27(39)12-13-29(32)34-35-30(15-21-50-35)33(41-42-34)28-11-7-10-26-14-17-43(23-31(26)28)37(45)48-24-25-8-5-4-6-9-25/h4-13,15,21-22H,14,16-20,23-24H2,1-3H3,(H,40,44).

What are the key properties of benzyl 8-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

benzyl 8-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 698.82 g/mol, XLogP of 7.78, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 8-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 176701330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).