benzyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoroisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate

C39H46FN3O8 — CID 58789293

About benzyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoroisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate

benzyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoroisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate (PubChem CID 58789293) has the molecular formula C39H46FN3O8 and a molecular weight of 703.81 g/mol. Its IUPAC name is benzyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoroisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate.

Molecular Properties

• Compound Name: benzyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoroisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate
• PubChem CID: 58789293
• Molecular Formula: C39H46FN3O8
• Molecular Weight: 703.81 g/mol
• Exact Mass: 703.33
• IUPAC Name: benzyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoroisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate
• SMILES: CCOc1cc(C(Nc2ccc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c2F)C(=O)OCc2ccccc2)ccc1OC(C)C
• InChI: InChI=1S/C39H46FN3O8/c1-10-47-31-22-26(16-19-30(31)49-24(2)3)33(35(44)48-23-25-14-12-11-13-15-25)42-29-18-17-28-27(32(29)40)20-21-41-34(28)43(36(45)50-38(4,5)6)37(46)51-39(7,8)9/h11-22,24,33,42H,10,23H2,1-9H3
• InChIKey: OTRGXIQEZZFZAG-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 125.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.81
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoroisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate?

The IUPAC name of benzyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoroisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate (CID 58789293) is benzyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoroisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate.

What is the SMILES notation for benzyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoroisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate?

The canonical SMILES for benzyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoroisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate is CCOc1cc(C(Nc2ccc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c2F)C(=O)OCc2ccccc2)ccc1OC(C)C.

What is the InChIKey of benzyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoroisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate?

The InChIKey is OTRGXIQEZZFZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46FN3O8/c1-10-47-31-22-26(16-19-30(31)49-24(2)3)33(35(44)48-23-25-14-12-11-13-15-25)42-29-18-17-28-27(32(29)40)20-21-41-34(28)43(36(45)50-38(4,5)6)37(46)51-39(7,8)9/h11-22,24,33,42H,10,23H2,1-9H3.

What are the key properties of benzyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoroisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate?

benzyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoroisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate has a molecular weight of 703.81 g/mol, XLogP of 9.13, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoroisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate is sourced from PubChem (CID 58789293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).