tert-butyl (3S,7R)-11-fluoro-12-(2-fluoro-6-methylphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(3S,7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

C63H67F4N11O7 — CID 167639973

About tert-butyl (3S,7R)-11-fluoro-12-(2-fluoro-6-methylphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(3S,7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

tert-butyl (3S,7R)-11-fluoro-12-(2-fluoro-6-methylphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(3S,7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (PubChem CID 167639973) has the molecular formula C63H67F4N11O7 and a molecular weight of 1166.29 g/mol. Its IUPAC name is tert-butyl (3S,7R)-11-fluoro-12-(2-fluoro-6-methylphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(3S,7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

Molecular Properties

• Compound Name: tert-butyl (3S,7R)-11-fluoro-12-(2-fluoro-6-methylphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(3S,7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• PubChem CID: 167639973
• Molecular Formula: C63H67F4N11O7
• Molecular Weight: 1166.29 g/mol
• Exact Mass: 1165.52
• IUPAC Name: tert-butyl (3S,7R)-11-fluoro-12-(2-fluoro-6-methylphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(3S,7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• SMILES: Cc1cccc(F)c1-c1nc2c3c(nc(=O)n2-c2c(C)ccnc2C(C)C)N2[C@@H](COc3c1F)CN(C(=O)OC(C)(C)C)C[C@@H]2C.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(-c4c(O)cccc4F)nc31)OC[C@H]1CCC[C@H](C)N21
• InChI: InChI=1S/C34H38F2N6O4.C29H29F2N5O3/c1-17(2)26-28(19(4)12-13-37-26)42-30-24-29(25(36)27(38-30)23-18(3)10-9-11-22(23)35)45-16-21-15-40(33(44)46-34(6,7)8)14-20(5)41(21)31(24)39-32(42)43;1-14(2)23-25(15(3)11-12-32-23)36-27-21-26(22(31)24(33-27)20-18(30)9-6-10-19(20)37)39-13-17-8-5-7-16(4)35(17)28(21)34-29(36)38/h9-13,17,20-21H,14-16H2,1-8H3;6,9-12,14,16-17,37H,5,7-8,13H2,1-4H3/t20-,21+;16-,17+/m00/s1
• InChIKey: PALWWZMNVPUKRB-RDTMOJAFSA-N
• XLogP: 11.47
• TPSA: 196.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.29
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,7R)-11-fluoro-12-(2-fluoro-6-methylphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(3S,7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The IUPAC name of tert-butyl (3S,7R)-11-fluoro-12-(2-fluoro-6-methylphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(3S,7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (CID 167639973) is tert-butyl (3S,7R)-11-fluoro-12-(2-fluoro-6-methylphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(3S,7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

What is the SMILES notation for tert-butyl (3S,7R)-11-fluoro-12-(2-fluoro-6-methylphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(3S,7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The canonical SMILES for tert-butyl (3S,7R)-11-fluoro-12-(2-fluoro-6-methylphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(3S,7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is Cc1cccc(F)c1-c1nc2c3c(nc(=O)n2-c2c(C)ccnc2C(C)C)N2[C@@H](COc3c1F)CN(C(=O)OC(C)(C)C)C[C@@H]2C.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(-c4c(O)cccc4F)nc31)OC[C@H]1CCC[C@H](C)N21.

What is the InChIKey of tert-butyl (3S,7R)-11-fluoro-12-(2-fluoro-6-methylphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(3S,7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The InChIKey is PALWWZMNVPUKRB-RDTMOJAFSA-N. The full InChI is InChI=1S/C34H38F2N6O4.C29H29F2N5O3/c1-17(2)26-28(19(4)12-13-37-26)42-30-24-29(25(36)27(38-30)23-18(3)10-9-11-22(23)35)45-16-21-15-40(33(44)46-34(6,7)8)14-20(5)41(21)31(24)39-32(42)43;1-14(2)23-25(15(3)11-12-32-23)36-27-21-26(22(31)24(33-27)20-18(30)9-6-10-19(20)37)39-13-17-8-5-7-16(4)35(17)28(21)34-29(36)38/h9-13,17,20-21H,14-16H2,1-8H3;6,9-12,14,16-17,37H,5,7-8,13H2,1-4H3/t20-,21+;16-,17+/m00/s1.

What are the key properties of tert-butyl (3S,7R)-11-fluoro-12-(2-fluoro-6-methylphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(3S,7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

tert-butyl (3S,7R)-11-fluoro-12-(2-fluoro-6-methylphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(3S,7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one has a molecular weight of 1166.29 g/mol, XLogP of 11.47, 6 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,7R)-11-fluoro-12-(2-fluoro-6-methylphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(3S,7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is sourced from PubChem (CID 167639973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).