(7R,8R,11S,12S)-8-[[[(8S,9R,10S,11S)-9-amino-14-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,20-tetrazahexacyclo[15.2.1.18,10.05,19.06,11.013,18]henicosa-1(19),2,4,13,15,17-hexaen-16-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine

C46H44F2N16O2 — CID 155392328

About (7R,8R,11S,12S)-8-[[[(8S,9R,10S,11S)-9-amino-14-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,20-tetrazahexacyclo[15.2.1.18,10.05,19.06,11.013,18]henicosa-1(19),2,4,13,15,17-hexaen-16-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine

(7R,8R,11S,12S)-8-[[[(8S,9R,10S,11S)-9-amino-14-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,20-tetrazahexacyclo[15.2.1.18,10.05,19.06,11.013,18]henicosa-1(19),2,4,13,15,17-hexaen-16-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine (PubChem CID 155392328) has the molecular formula C46H44F2N16O2 and a molecular weight of 890.96 g/mol. Its IUPAC name is (7R,8R,11S,12S)-8-[[[(8S,9R,10S,11S)-9-amino-14-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,20-tetrazahexacyclo[15.2.1.18,10.05,19.06,11.013,18]henicosa-1(19),2,4,13,15,17-hexaen-16-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine.

Molecular Properties

• Compound Name: (7R,8R,11S,12S)-8-[[[(8S,9R,10S,11S)-9-amino-14-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,20-tetrazahexacyclo[15.2.1.18,10.05,19.06,11.013,18]henicosa-1(19),2,4,13,15,17-hexaen-16-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine
• PubChem CID: 155392328
• Molecular Formula: C46H44F2N16O2
• Molecular Weight: 890.96 g/mol
• Exact Mass: 890.38
• IUPAC Name: (7R,8R,11S,12S)-8-[[[(8S,9R,10S,11S)-9-amino-14-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,20-tetrazahexacyclo[15.2.1.18,10.05,19.06,11.013,18]henicosa-1(19),2,4,13,15,17-hexaen-16-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine
• SMILES: CNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H](C2)[C@@H]2CC[C@@](N)(CNc3cc(F)c4c5c3[nH]c3nc(Oc6cnc(C)nc6)nc(c35)N3C[C@@H]5C[C@@H]([C@@H]5N)[C@@H]3C4)[C@@H]21
• InChI: InChI=1S/C46H44F2N16O2/c1-17-52-11-20(12-53-17)65-44-59-40-34-32-23(7-30-25-6-19(36(25)49)15-63(30)42(34)61-44)27(48)10-29(38(32)58-40)56-16-46(50)5-4-22-31-8-24-26(47)9-28(51-3)37-33(24)35-41(57-37)60-45(62-43(35)64(31)39(22)46)66-21-13-54-18(2)55-14-21/h9-14,19,22,25,30-31,36,39,51,56H,4-8,15-16,49-50H2,1-3H3,(H,57,60,62)(H,58,59,61)/t19-,22-,25+,30-,31-,36+,39+,46+/m0/s1
• InChIKey: RCPQZSQABMFWEN-MZYDQJHYSA-N
• XLogP: 5.68
• TPSA: 235.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	890.96
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (7R,8R,11S,12S)-8-[[[(8S,9R,10S,11S)-9-amino-14-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,20-tetrazahexacyclo[15.2.1.18,10.05,19.06,11.013,18]henicosa-1(19),2,4,13,15,17-hexaen-16-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine?

The IUPAC name of (7R,8R,11S,12S)-8-[[[(8S,9R,10S,11S)-9-amino-14-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,20-tetrazahexacyclo[15.2.1.18,10.05,19.06,11.013,18]henicosa-1(19),2,4,13,15,17-hexaen-16-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine (CID 155392328) is (7R,8R,11S,12S)-8-[[[(8S,9R,10S,11S)-9-amino-14-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,20-tetrazahexacyclo[15.2.1.18,10.05,19.06,11.013,18]henicosa-1(19),2,4,13,15,17-hexaen-16-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine.

What is the SMILES notation for (7R,8R,11S,12S)-8-[[[(8S,9R,10S,11S)-9-amino-14-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,20-tetrazahexacyclo[15.2.1.18,10.05,19.06,11.013,18]henicosa-1(19),2,4,13,15,17-hexaen-16-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine?

The canonical SMILES for (7R,8R,11S,12S)-8-[[[(8S,9R,10S,11S)-9-amino-14-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,20-tetrazahexacyclo[15.2.1.18,10.05,19.06,11.013,18]henicosa-1(19),2,4,13,15,17-hexaen-16-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine is CNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H](C2)[C@@H]2CC[C@@](N)(CNc3cc(F)c4c5c3[nH]c3nc(Oc6cnc(C)nc6)nc(c35)N3C[C@@H]5C[C@@H]([C@@H]5N)[C@@H]3C4)[C@@H]21.

What is the InChIKey of (7R,8R,11S,12S)-8-[[[(8S,9R,10S,11S)-9-amino-14-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,20-tetrazahexacyclo[15.2.1.18,10.05,19.06,11.013,18]henicosa-1(19),2,4,13,15,17-hexaen-16-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine?

The InChIKey is RCPQZSQABMFWEN-MZYDQJHYSA-N. The full InChI is InChI=1S/C46H44F2N16O2/c1-17-52-11-20(12-53-17)65-44-59-40-34-32-23(7-30-25-6-19(36(25)49)15-63(30)42(34)61-44)27(48)10-29(38(32)58-40)56-16-46(50)5-4-22-31-8-24-26(47)9-28(51-3)37-33(24)35-41(57-37)60-45(62-43(35)64(31)39(22)46)66-21-13-54-18(2)55-14-21/h9-14,19,22,25,30-31,36,39,51,56H,4-8,15-16,49-50H2,1-3H3,(H,57,60,62)(H,58,59,61)/t19-,22-,25+,30-,31-,36+,39+,46+/m0/s1.

What are the key properties of (7R,8R,11S,12S)-8-[[[(8S,9R,10S,11S)-9-amino-14-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,20-tetrazahexacyclo[15.2.1.18,10.05,19.06,11.013,18]henicosa-1(19),2,4,13,15,17-hexaen-16-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine?

(7R,8R,11S,12S)-8-[[[(8S,9R,10S,11S)-9-amino-14-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,20-tetrazahexacyclo[15.2.1.18,10.05,19.06,11.013,18]henicosa-1(19),2,4,13,15,17-hexaen-16-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine has a molecular weight of 890.96 g/mol, XLogP of 5.68, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8R,11S,12S)-8-[[[(8S,9R,10S,11S)-9-amino-14-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,20-tetrazahexacyclo[15.2.1.18,10.05,19.06,11.013,18]henicosa-1(19),2,4,13,15,17-hexaen-16-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine is sourced from PubChem (CID 155392328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).