(9R,13R)-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

C30H26Cl2FN7O3 — CID 167551330

About (9R,13R)-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,13R)-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 (PubChem CID 167551330) has the molecular formula C30H26Cl2FN7O3 and a molecular weight of 622.49 g/mol. Its IUPAC name is (9R,13R)-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.

Molecular Properties

• Compound Name: (9R,13R)-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
• PubChem CID: 167551330
• Molecular Formula: C30H26Cl2FN7O3
• Molecular Weight: 622.49 g/mol
• Exact Mass: 621.15
• IUPAC Name: (9R,13R)-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
• SMILES: CC(F)n1ncc2c1-c1ccnc(c1)[C@@H](c1coc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc1=O)CCC[C@@H](C)C(=O)N2
• InChI: InChI=1S/C30H26Cl2FN7O3/c1-16-4-3-5-20(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/h6-17,20H,3-5H2,1-2H3,(H,36,42)/t16-,17?,20-/m1/s1
• InChIKey: CKDDYTOVTDADAZ-RMRANGLJSA-N
• XLogP: 6.83
• TPSA: 120.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.49
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (9R,13R)-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?

The IUPAC name of (9R,13R)-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 (CID 167551330) is (9R,13R)-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.

What is the SMILES notation for (9R,13R)-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?

The canonical SMILES for (9R,13R)-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 is CC(F)n1ncc2c1-c1ccnc(c1)[C@@H](c1coc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc1=O)CCC[C@@H](C)C(=O)N2.

What is the InChIKey of (9R,13R)-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?

The InChIKey is CKDDYTOVTDADAZ-RMRANGLJSA-N. The full InChI is InChI=1S/C30H26Cl2FN7O3/c1-16-4-3-5-20(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/h6-17,20H,3-5H2,1-2H3,(H,36,42)/t16-,17?,20-/m1/s1.

What are the key properties of (9R,13R)-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,13R)-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 has a molecular weight of 622.49 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,13R)-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 is sourced from PubChem (CID 167551330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).