tert-butyl (3S,6S,7S)-11-cyclopropyl-13-[(4-ethynyl-2-fluorophenyl)methoxy]-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

C44H44F2N6O6 — CID 177181680

About tert-butyl (3S,6S,7S)-11-cyclopropyl-13-[(4-ethynyl-2-fluorophenyl)methoxy]-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

tert-butyl (3S,6S,7S)-11-cyclopropyl-13-[(4-ethynyl-2-fluorophenyl)methoxy]-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (PubChem CID 177181680) has the molecular formula C44H44F2N6O6 and a molecular weight of 790.87 g/mol. Its IUPAC name is tert-butyl (3S,6S,7S)-11-cyclopropyl-13-[(4-ethynyl-2-fluorophenyl)methoxy]-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,6S,7S)-11-cyclopropyl-13-[(4-ethynyl-2-fluorophenyl)methoxy]-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
• PubChem CID: 177181680
• Molecular Formula: C44H44F2N6O6
• Molecular Weight: 790.87 g/mol
• Exact Mass: 790.33
• IUPAC Name: tert-butyl (3S,6S,7S)-11-cyclopropyl-13-[(4-ethynyl-2-fluorophenyl)methoxy]-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
• SMILES: C#Cc1ccc(COc2c(-c3c(C)c(F)cc4[nH]ncc34)c(C3CC3)c3c4c(nc(OC5CCOCC5)nc24)N2[C@H]4C[C@@H]([C@H]2CO3)N(C(=O)OC(C)(C)C)C4)c(F)c1
• InChI: InChI=1S/C44H44F2N6O6/c1-6-23-7-8-25(30(46)15-23)20-55-40-36(34-22(2)29(45)17-31-28(34)18-47-50-31)35(24-9-10-24)39-37-38(40)48-42(57-27-11-13-54-14-12-27)49-41(37)52-26-16-32(33(52)21-56-39)51(19-26)43(53)58-44(3,4)5/h1,7-8,15,17-18,24,26-27,32-33H,9-14,16,19-21H2,2-5H3,(H,47,50)/t26-,32-,33+/m0/s1
• InChIKey: WPMZNJLPGJCDSY-FRJUPVQCSA-N
• XLogP: 7.71
• TPSA: 124.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.87
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6S,7S)-11-cyclopropyl-13-[(4-ethynyl-2-fluorophenyl)methoxy]-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?

The IUPAC name of tert-butyl (3S,6S,7S)-11-cyclopropyl-13-[(4-ethynyl-2-fluorophenyl)methoxy]-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (CID 177181680) is tert-butyl (3S,6S,7S)-11-cyclopropyl-13-[(4-ethynyl-2-fluorophenyl)methoxy]-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.

What is the SMILES notation for tert-butyl (3S,6S,7S)-11-cyclopropyl-13-[(4-ethynyl-2-fluorophenyl)methoxy]-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?

The canonical SMILES for tert-butyl (3S,6S,7S)-11-cyclopropyl-13-[(4-ethynyl-2-fluorophenyl)methoxy]-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is C#Cc1ccc(COc2c(-c3c(C)c(F)cc4[nH]ncc34)c(C3CC3)c3c4c(nc(OC5CCOCC5)nc24)N2[C@H]4C[C@@H]([C@H]2CO3)N(C(=O)OC(C)(C)C)C4)c(F)c1.

What is the InChIKey of tert-butyl (3S,6S,7S)-11-cyclopropyl-13-[(4-ethynyl-2-fluorophenyl)methoxy]-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?

The InChIKey is WPMZNJLPGJCDSY-FRJUPVQCSA-N. The full InChI is InChI=1S/C44H44F2N6O6/c1-6-23-7-8-25(30(46)15-23)20-55-40-36(34-22(2)29(45)17-31-28(34)18-47-50-31)35(24-9-10-24)39-37-38(40)48-42(57-27-11-13-54-14-12-27)49-41(37)52-26-16-32(33(52)21-56-39)51(19-26)43(53)58-44(3,4)5/h1,7-8,15,17-18,24,26-27,32-33H,9-14,16,19-21H2,2-5H3,(H,47,50)/t26-,32-,33+/m0/s1.

What are the key properties of tert-butyl (3S,6S,7S)-11-cyclopropyl-13-[(4-ethynyl-2-fluorophenyl)methoxy]-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?

tert-butyl (3S,6S,7S)-11-cyclopropyl-13-[(4-ethynyl-2-fluorophenyl)methoxy]-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate has a molecular weight of 790.87 g/mol, XLogP of 7.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,6S,7S)-11-cyclopropyl-13-[(4-ethynyl-2-fluorophenyl)methoxy]-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is sourced from PubChem (CID 177181680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).