tert-butyl (4R,7S)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-11-oxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C66H71F4N9O7 — CID 167687781

About tert-butyl (4R,7S)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-11-oxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

tert-butyl (4R,7S)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-11-oxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 167687781) has the molecular formula C66H71F4N9O7 and a molecular weight of 1178.34 g/mol. Its IUPAC name is tert-butyl (4R,7S)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-11-oxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: tert-butyl (4R,7S)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-11-oxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 167687781
• Molecular Formula: C66H71F4N9O7
• Molecular Weight: 1178.34 g/mol
• Exact Mass: 1177.54
• IUPAC Name: tert-butyl (4R,7S)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-11-oxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: CC(C)c1ccccc1-n1c(=O)c2c(c3cc(F)c(-c4c(O)cccc4F)nc31)N1C[C@@H](C)CC[C@@H]1CN2.COCOc1cccc(F)c1-c1nc2c(cc1F)c1c(c(=O)n2-c2ccccc2C(C)C)NC[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN12
• InChI: InChI=1S/C36H41F2N5O5.C30H30F2N4O2/c1-20(2)23-11-8-9-13-27(23)43-33-24(15-26(38)30(40-33)29-25(37)12-10-14-28(29)47-19-46-7)32-31(34(43)44)39-16-22-18-41(21(3)17-42(22)32)35(45)48-36(4,5)6;1-16(2)19-7-4-5-9-23(19)36-29-20(13-22(32)26(34-29)25-21(31)8-6-10-24(25)37)28-27(30(36)38)33-14-18-12-11-17(3)15-35(18)28/h8-15,20-22,39H,16-19H2,1-7H3;4-10,13,16-18,33,37H,11-12,14-15H2,1-3H3/t21-,22+;17-,18+/m10/s1
• InChIKey: WLYOXNVXOQBLPX-RQPPLZPQSA-N
• XLogP: 12.87
• TPSA: 168.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.34
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-11-oxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of tert-butyl (4R,7S)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-11-oxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 167687781) is tert-butyl (4R,7S)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-11-oxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

What is the SMILES notation for tert-butyl (4R,7S)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-11-oxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The canonical SMILES for tert-butyl (4R,7S)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-11-oxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is CC(C)c1ccccc1-n1c(=O)c2c(c3cc(F)c(-c4c(O)cccc4F)nc31)N1C[C@@H](C)CC[C@@H]1CN2.COCOc1cccc(F)c1-c1nc2c(cc1F)c1c(c(=O)n2-c2ccccc2C(C)C)NC[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN12.

What is the InChIKey of tert-butyl (4R,7S)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-11-oxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is WLYOXNVXOQBLPX-RQPPLZPQSA-N. The full InChI is InChI=1S/C36H41F2N5O5.C30H30F2N4O2/c1-20(2)23-11-8-9-13-27(23)43-33-24(15-26(38)30(40-33)29-25(37)12-10-14-28(29)47-19-46-7)32-31(34(43)44)39-16-22-18-41(21(3)17-42(22)32)35(45)48-36(4,5)6;1-16(2)19-7-4-5-9-23(19)36-29-20(13-22(32)26(34-29)25-21(31)8-6-10-24(25)37)28-27(30(36)38)33-14-18-12-11-17(3)15-35(18)28/h8-15,20-22,39H,16-19H2,1-7H3;4-10,13,16-18,33,37H,11-12,14-15H2,1-3H3/t21-,22+;17-,18+/m10/s1.

What are the key properties of tert-butyl (4R,7S)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-11-oxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

tert-butyl (4R,7S)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-11-oxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 1178.34 g/mol, XLogP of 12.87, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-11-oxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 167687781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).