tert-butyl (4R,7S)-16-fluoro-15-(7-fluoro-1-methoxyisoquinolin-8-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate

C38H41F2N7O4 — CID 166055983

About tert-butyl (4R,7S)-16-fluoro-15-(7-fluoro-1-methoxyisoquinolin-8-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate

tert-butyl (4R,7S)-16-fluoro-15-(7-fluoro-1-methoxyisoquinolin-8-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (PubChem CID 166055983) has the molecular formula C38H41F2N7O4 and a molecular weight of 697.79 g/mol. Its IUPAC name is tert-butyl (4R,7S)-16-fluoro-15-(7-fluoro-1-methoxyisoquinolin-8-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S)-16-fluoro-15-(7-fluoro-1-methoxyisoquinolin-8-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
• PubChem CID: 166055983
• Molecular Formula: C38H41F2N7O4
• Molecular Weight: 697.79 g/mol
• Exact Mass: 697.32
• IUPAC Name: tert-butyl (4R,7S)-16-fluoro-15-(7-fluoro-1-methoxyisoquinolin-8-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
• SMILES: COc1nccc2ccc(F)c(-c3nc4c(cc3F)c3c(c(=O)n4-c4c(C)ccnc4C(C)C)NC[C@H]4CN(C(=O)OC(C)(C)C)[C@H](C)CN34)c12
• InChI: InChI=1S/C38H41F2N7O4/c1-19(2)29-32(20(3)11-13-41-29)47-34-24(15-26(40)30(44-34)28-25(39)10-9-22-12-14-42-35(50-8)27(22)28)33-31(36(47)48)43-16-23-18-45(21(4)17-46(23)33)37(49)51-38(5,6)7/h9-15,19,21,23,43H,16-18H2,1-8H3/t21-,23+/m1/s1
• InChIKey: LKTLIOLSKKLPSC-GGAORHGYSA-N
• XLogP: 6.95
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.79
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S)-16-fluoro-15-(7-fluoro-1-methoxyisoquinolin-8-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

The IUPAC name of tert-butyl (4R,7S)-16-fluoro-15-(7-fluoro-1-methoxyisoquinolin-8-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (CID 166055983) is tert-butyl (4R,7S)-16-fluoro-15-(7-fluoro-1-methoxyisoquinolin-8-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12,14-pentazatetracyclo[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,7S)-16-fluoro-15-(7-fluoro-1-methoxyisoquinolin-8-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

The canonical SMILES for tert-butyl (4R,7S)-16-fluoro-15-(7-fluoro-1-methoxyisoquinolin-8-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is COc1nccc2ccc(F)c(-c3nc4c(cc3F)c3c(c(=O)n4-c4c(C)ccnc4C(C)C)NC[C@H]4CN(C(=O)OC(C)(C)C)[C@H](C)CN34)c12.

What is the InChIKey of tert-butyl (4R,7S)-16-fluoro-15-(7-fluoro-1-methoxyisoquinolin-8-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

The InChIKey is LKTLIOLSKKLPSC-GGAORHGYSA-N. The full InChI is InChI=1S/C38H41F2N7O4/c1-19(2)29-32(20(3)11-13-41-29)47-34-24(15-26(40)30(44-34)28-25(39)10-9-22-12-14-42-35(50-8)27(22)28)33-31(36(47)48)43-16-23-18-45(21(4)17-46(23)33)37(49)51-38(5,6)7/h9-15,19,21,23,43H,16-18H2,1-8H3/t21-,23+/m1/s1.

What are the key properties of tert-butyl (4R,7S)-16-fluoro-15-(7-fluoro-1-methoxyisoquinolin-8-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

tert-butyl (4R,7S)-16-fluoro-15-(7-fluoro-1-methoxyisoquinolin-8-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate has a molecular weight of 697.79 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S)-16-fluoro-15-(7-fluoro-1-methoxyisoquinolin-8-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is sourced from PubChem (CID 166055983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).