5-[(9S)-8-amino-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,7,14,16-hexaen-13-yl]-2-[5-chloro-2-(tetrazol-1-yl)phenyl]pyran-4-one;(9R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R)-13-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C118H105Cl6F4N31O11 — CID 167576750

About 5-[(9S)-8-amino-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,7,14,16-hexaen-13-yl]-2-[5-chloro-2-(tetrazol-1-yl)phenyl]pyran-4-one;(9R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R)-13-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

5-[(9S)-8-amino-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,7,14,16-hexaen-13-yl]-2-[5-chloro-2-(tetrazol-1-yl)phenyl]pyran-4-one;(9R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R)-13-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 167576750) has the molecular formula C118H105Cl6F4N31O11 and a molecular weight of 2422.05 g/mol. Its IUPAC name is 5-[(9S)-8-amino-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,7,14,16-hexaen-13-yl]-2-[5-chloro-2-(tetrazol-1-yl)phenyl]pyran-4-one;(9R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R)-13-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

• Compound Name: 5-[(9S)-8-amino-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,7,14,16-hexaen-13-yl]-2-[5-chloro-2-(tetrazol-1-yl)phenyl]pyran-4-one;(9R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R)-13-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• PubChem CID: 167576750
• Molecular Formula: C118H105Cl6F4N31O11
• Molecular Weight: 2422.05 g/mol
• Exact Mass: 2417.67
• IUPAC Name: 5-[(9S)-8-amino-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,7,14,16-hexaen-13-yl]-2-[5-chloro-2-(tetrazol-1-yl)phenyl]pyran-4-one;(9R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R)-13-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• SMILES: CC(F)n1ncc2c1-c1ccnc(c1)C(c1coc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc1=O)CCC[C@@H](C)C(=O)N2.CC(F)n1ncc2c1-c1ccnc(c1)C(c1coc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc1=O)CCC[C@H](C)C(=O)N2.CC(F)n1ncc2c1-c1ccnc(c1)C(c1coc(-c3cc(Cl)ccc3-n3cnnn3)cc1=O)CCC[C@@H](C)C(=O)N2.CC(F)n1ncc2c1-c1ccnc(c1)C(c1coc(-c3cc(Cl)ccc3-n3cnnn3)cc1=O)CCC[C@H](C)/C(N)=N/2
• InChI: InChI=1S/2C30H26Cl2FN7O3.C29H27ClFN9O2.C29H26ClFN8O3/c2*1-16-4-3-5-20(23-10-18(8-9-34-23)29-24(36-30(16)42)13-35-40(29)17(2)33)22-15-43-27(12-26(22)41)21-11-19(31)6-7-25(21)39-14-28(32)37-38-39;1-16-4-3-5-20(23-10-18(8-9-33-23)28-24(36-29(16)32)13-35-40(28)17(2)31)22-14-42-27(12-26(22)41)21-11-19(30)6-7-25(21)39-15-34-37-38-39;1-16-4-3-5-20(23-10-18(8-9-32-23)28-24(35-29(16)41)13-34-39(28)17(2)31)22-14-42-27(12-26(22)40)21-11-19(30)6-7-25(21)38-15-33-36-37-38/h2*6-17,20H,3-5H2,1-2H3,(H,36,42);6-17,20H,3-5H2,1-2H3,(H2,32,36);6-17,20H,3-5H2,1-2H3,(H,35,41)/t4*16-,17?,20?/m1001/s1
• InChIKey: GQEUHZLAYXOEPQ-ZONUHPQNSA-N
• XLogP: 24.86
• TPSA: 517.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 16
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2422.05
LogP ≤ 5	24.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 5-[(9S)-8-amino-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,7,14,16-hexaen-13-yl]-2-[5-chloro-2-(tetrazol-1-yl)phenyl]pyran-4-one;(9R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R)-13-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The IUPAC name of 5-[(9S)-8-amino-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,7,14,16-hexaen-13-yl]-2-[5-chloro-2-(tetrazol-1-yl)phenyl]pyran-4-one;(9R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R)-13-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 167576750) is 5-[(9S)-8-amino-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,7,14,16-hexaen-13-yl]-2-[5-chloro-2-(tetrazol-1-yl)phenyl]pyran-4-one;(9R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R)-13-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

What is the SMILES notation for 5-[(9S)-8-amino-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,7,14,16-hexaen-13-yl]-2-[5-chloro-2-(tetrazol-1-yl)phenyl]pyran-4-one;(9R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R)-13-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The canonical SMILES for 5-[(9S)-8-amino-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,7,14,16-hexaen-13-yl]-2-[5-chloro-2-(tetrazol-1-yl)phenyl]pyran-4-one;(9R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R)-13-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is CC(F)n1ncc2c1-c1ccnc(c1)C(c1coc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc1=O)CCC[C@@H](C)C(=O)N2.CC(F)n1ncc2c1-c1ccnc(c1)C(c1coc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc1=O)CCC[C@H](C)C(=O)N2.CC(F)n1ncc2c1-c1ccnc(c1)C(c1coc(-c3cc(Cl)ccc3-n3cnnn3)cc1=O)CCC[C@@H](C)C(=O)N2.CC(F)n1ncc2c1-c1ccnc(c1)C(c1coc(-c3cc(Cl)ccc3-n3cnnn3)cc1=O)CCC[C@H](C)/C(N)=N/2.

What is the InChIKey of 5-[(9S)-8-amino-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,7,14,16-hexaen-13-yl]-2-[5-chloro-2-(tetrazol-1-yl)phenyl]pyran-4-one;(9R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R)-13-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The InChIKey is GQEUHZLAYXOEPQ-ZONUHPQNSA-N. The full InChI is InChI=1S/2C30H26Cl2FN7O3.C29H27ClFN9O2.C29H26ClFN8O3/c2*1-16-4-3-5-20(23-10-18(8-9-34-23)29-24(36-30(16)42)13-35-40(29)17(2)33)22-15-43-27(12-26(22)41)21-11-19(31)6-7-25(21)39-14-28(32)37-38-39;1-16-4-3-5-20(23-10-18(8-9-33-23)28-24(36-29(16)32)13-35-40(28)17(2)31)22-14-42-27(12-26(22)41)21-11-19(30)6-7-25(21)39-15-34-37-38-39;1-16-4-3-5-20(23-10-18(8-9-32-23)28-24(35-29(16)41)13-34-39(28)17(2)31)22-14-42-27(12-26(22)40)21-11-19(30)6-7-25(21)38-15-33-36-37-38/h2*6-17,20H,3-5H2,1-2H3,(H,36,42);6-17,20H,3-5H2,1-2H3,(H2,32,36);6-17,20H,3-5H2,1-2H3,(H,35,41)/t4*16-,17?,20?/m1001/s1.

What are the key properties of 5-[(9S)-8-amino-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,7,14,16-hexaen-13-yl]-2-[5-chloro-2-(tetrazol-1-yl)phenyl]pyran-4-one;(9R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R)-13-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

5-[(9S)-8-amino-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,7,14,16-hexaen-13-yl]-2-[5-chloro-2-(tetrazol-1-yl)phenyl]pyran-4-one;(9R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R)-13-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 2422.05 g/mol, XLogP of 24.86, 16 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(9S)-8-amino-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,7,14,16-hexaen-13-yl]-2-[5-chloro-2-(tetrazol-1-yl)phenyl]pyran-4-one;(9R)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R)-13-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 167576750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).