tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-11-oxo-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C49H48Cl2F4N6O8 — CID 167631725

About tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-11-oxo-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-11-oxo-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 167631725) has the molecular formula C49H48Cl2F4N6O8 and a molecular weight of 995.85 g/mol. Its IUPAC name is tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-11-oxo-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-11-oxo-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 167631725
• Molecular Formula: C49H48Cl2F4N6O8
• Molecular Weight: 995.85 g/mol
• Exact Mass: 994.28
• IUPAC Name: tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-11-oxo-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: COc1cccc(F)c1-c1c(Cl)cc2c3c(c(=O)[nH]c2c1F)OC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31.COc1cccc(F)c1-c1c(Cl)cc2c3c(c(=O)[nH]c2c1F)OC[C@H]1CN[C@H](C)CN31
• InChI: InChI=1S/C27H28ClF2N3O5.C22H20ClF2N3O3/c1-13-10-33-14(11-32(13)26(35)38-27(2,3)4)12-37-24-23(33)15-9-16(28)19(21(30)22(15)31-25(24)34)20-17(29)7-6-8-18(20)36-5;1-10-8-28-11(7-26-10)9-31-21-20(28)12-6-13(23)16(18(25)19(12)27-22(21)29)17-14(24)4-3-5-15(17)30-2/h6-9,13-14H,10-12H2,1-5H3,(H,31,34);3-6,10-11,26H,7-9H2,1-2H3,(H,27,29)/t13-,14-;10-,11-/m11/s1
• InChIKey: NXAGIBOMONREDS-XVDHUVBDSA-N
• XLogP: 9.04
• TPSA: 150.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.85
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-11-oxo-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-11-oxo-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 167631725) is tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-11-oxo-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[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,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-11-oxo-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The canonical SMILES for tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-11-oxo-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is COc1cccc(F)c1-c1c(Cl)cc2c3c(c(=O)[nH]c2c1F)OC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31.COc1cccc(F)c1-c1c(Cl)cc2c3c(c(=O)[nH]c2c1F)OC[C@H]1CN[C@H](C)CN31.

What is the InChIKey of tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-11-oxo-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is NXAGIBOMONREDS-XVDHUVBDSA-N. The full InChI is InChI=1S/C27H28ClF2N3O5.C22H20ClF2N3O3/c1-13-10-33-14(11-32(13)26(35)38-27(2,3)4)12-37-24-23(33)15-9-16(28)19(21(30)22(15)31-25(24)34)20-17(29)7-6-8-18(20)36-5;1-10-8-28-11(7-26-10)9-31-21-20(28)12-6-13(23)16(18(25)19(12)27-22(21)29)17-14(24)4-3-5-15(17)30-2/h6-9,13-14H,10-12H2,1-5H3,(H,31,34);3-6,10-11,26H,7-9H2,1-2H3,(H,27,29)/t13-,14-;10-,11-/m11/s1.

What are the key properties of tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-11-oxo-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-11-oxo-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 995.85 g/mol, XLogP of 9.04, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-11-oxo-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 167631725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).