10-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;10-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C114H96F8N16O14S2 — CID 160917645

About 10-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;10-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

10-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;10-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 160917645) has the molecular formula C114H96F8N16O14S2 and a molecular weight of 2130.24 g/mol. Its IUPAC name is 10-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;10-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

• Compound Name: 10-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;10-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• PubChem CID: 160917645
• Molecular Formula: C114H96F8N16O14S2
• Molecular Weight: 2130.24 g/mol
• Exact Mass: 2128.66
• IUPAC Name: 10-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;10-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• SMILES: O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3-n3cccc3-c3c2ccc(F)c3F)C2C3CCC(CC3)N12.O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)C2CSCCN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-n3cccc3-c3c2ccc(F)c3F)C2C3CCC(CC3)N12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)[C@@H]2CSCCN12
• InChI: InChI=1S/2C30H24F2N4O3.2C27H24F2N4O4S/c2*31-20-12-11-19-24(25(20)32)22-6-3-14-33(22)21-5-2-1-4-18(21)26(19)36-29-16-7-9-17(10-8-16)35(29)30(39)27-28(38)23(37)13-15-34(27)36;2*28-17-6-5-16-22(23(17)29)19-13-37-11-9-30(19)18-4-2-1-3-15(18)24(16)33-21-14-38-12-10-31(21)27(36)25-26(35)20(34)7-8-32(25)33/h2*1-6,11-17,26,29,38H,7-10H2;2*1-8,19,21,24,35H,9-14H2/t16?,17?,26-,29?;;19?,21-,24-;/m1.1./s1
• InChIKey: SRPQLSNITJXJBS-WKARSYGRSA-N
• XLogP: 15.33
• TPSA: 297.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 4
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2130.24
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 10-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;10-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The IUPAC name of 10-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;10-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 160917645) is 10-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;10-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

What is the SMILES notation for 10-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;10-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The canonical SMILES for 10-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;10-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3-n3cccc3-c3c2ccc(F)c3F)C2C3CCC(CC3)N12.O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)C2CSCCN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-n3cccc3-c3c2ccc(F)c3F)C2C3CCC(CC3)N12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)[C@@H]2CSCCN12.

What is the InChIKey of 10-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;10-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The InChIKey is SRPQLSNITJXJBS-WKARSYGRSA-N. The full InChI is InChI=1S/2C30H24F2N4O3.2C27H24F2N4O4S/c2*31-20-12-11-19-24(25(20)32)22-6-3-14-33(22)21-5-2-1-4-18(21)26(19)36-29-16-7-9-17(10-8-16)35(29)30(39)27-28(38)23(37)13-15-34(27)36;2*28-17-6-5-16-22(23(17)29)19-13-37-11-9-30(19)18-4-2-1-3-15(18)24(16)33-21-14-38-12-10-31(21)27(36)25-26(35)20(34)7-8-32(25)33/h2*1-6,11-17,26,29,38H,7-10H2;2*1-8,19,21,24,35H,9-14H2/t16?,17?,26-,29?;;19?,21-,24-;/m1.1./s1.

What are the key properties of 10-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;10-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

10-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;10-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 2130.24 g/mol, XLogP of 15.33, 4 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;10-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione;2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 160917645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).