tert-butyl (4R,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-11-oxo-12-(2-propan-2-ylphenyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate

C41H47FN6O5 — CID 166056101

About tert-butyl (4R,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-11-oxo-12-(2-propan-2-ylphenyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate

tert-butyl (4R,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-11-oxo-12-(2-propan-2-ylphenyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (PubChem CID 166056101) has the molecular formula C41H47FN6O5 and a molecular weight of 722.86 g/mol. Its IUPAC name is tert-butyl (4R,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-11-oxo-12-(2-propan-2-ylphenyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-11-oxo-12-(2-propan-2-ylphenyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
• PubChem CID: 166056101
• Molecular Formula: C41H47FN6O5
• Molecular Weight: 722.86 g/mol
• Exact Mass: 722.36
• IUPAC Name: tert-butyl (4R,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-11-oxo-12-(2-propan-2-ylphenyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
• SMILES: Cc1ccc2c(cnn2C2CCCCO2)c1-c1nc2c(cc1F)c1c(c(=O)n2-c2ccccc2C(C)C)OC[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN12
• InChI: InChI=1S/C41H47FN6O5/c1-23(2)27-12-8-9-13-31(27)47-38-28(36-37(39(47)49)52-22-26-21-45(25(4)20-46(26)36)40(50)53-41(5,6)7)18-30(42)35(44-38)34-24(3)15-16-32-29(34)19-43-48(32)33-14-10-11-17-51-33/h8-9,12-13,15-16,18-19,23,25-26,33H,10-11,14,17,20-22H2,1-7H3/t25-,26-,33?/m1/s1
• InChIKey: GACBHYYXEVFYLU-HUGLBGERSA-N
• XLogP: 7.88
• TPSA: 103.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.86
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-11-oxo-12-(2-propan-2-ylphenyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

The IUPAC name of tert-butyl (4R,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-11-oxo-12-(2-propan-2-ylphenyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (CID 166056101) is tert-butyl (4R,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-11-oxo-12-(2-propan-2-ylphenyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate.

What is the SMILES notation for tert-butyl (4R,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-11-oxo-12-(2-propan-2-ylphenyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

The canonical SMILES for tert-butyl (4R,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-11-oxo-12-(2-propan-2-ylphenyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is Cc1ccc2c(cnn2C2CCCCO2)c1-c1nc2c(cc1F)c1c(c(=O)n2-c2ccccc2C(C)C)OC[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN12.

What is the InChIKey of tert-butyl (4R,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-11-oxo-12-(2-propan-2-ylphenyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

The InChIKey is GACBHYYXEVFYLU-HUGLBGERSA-N. The full InChI is InChI=1S/C41H47FN6O5/c1-23(2)27-12-8-9-13-31(27)47-38-28(36-37(39(47)49)52-22-26-21-45(25(4)20-46(26)36)40(50)53-41(5,6)7)18-30(42)35(44-38)34-24(3)15-16-32-29(34)19-43-48(32)33-14-10-11-17-51-33/h8-9,12-13,15-16,18-19,23,25-26,33H,10-11,14,17,20-22H2,1-7H3/t25-,26-,33?/m1/s1.

What are the key properties of tert-butyl (4R,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-11-oxo-12-(2-propan-2-ylphenyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

tert-butyl (4R,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-11-oxo-12-(2-propan-2-ylphenyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate has a molecular weight of 722.86 g/mol, XLogP of 7.88, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7R)-16-fluoro-4-methyl-15-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-11-oxo-12-(2-propan-2-ylphenyl)-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is sourced from PubChem (CID 166056101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).