(9S,13R)-13-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C30H25Cl2F2N7O2 — CID 139268873

About (9S,13R)-13-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9S,13R)-13-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 139268873) has the molecular formula C30H25Cl2F2N7O2 and a molecular weight of 624.48 g/mol. Its IUPAC name is (9S,13R)-13-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

• Compound Name: (9S,13R)-13-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• PubChem CID: 139268873
• Molecular Formula: C30H25Cl2F2N7O2
• Molecular Weight: 624.48 g/mol
• Exact Mass: 623.14
• IUPAC Name: (9S,13R)-13-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• SMILES: C[C@H]1CCC[C@@H](c2ccc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)c[n+]2[O-])c2cccc(c2)-c2c(cnn2C(F)F)NC1=O
• InChI: InChI=1S/C30H25Cl2F2N7O2/c1-17-4-2-7-22(18-5-3-6-19(12-18)28-24(36-29(17)42)14-35-41(28)30(33)34)26-10-8-20(15-40(26)43)23-13-21(31)9-11-25(23)39-16-27(32)37-38-39/h3,5-6,8-17,22,30H,2,4,7H2,1H3,(H,36,42)/t17-,22+/m0/s1
• InChIKey: WYSPEEWZMDMZCQ-HTAPYJJXSA-N
• XLogP: 7.02
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.48
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S,13R)-13-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The IUPAC name of (9S,13R)-13-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 139268873) is (9S,13R)-13-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

What is the SMILES notation for (9S,13R)-13-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The canonical SMILES for (9S,13R)-13-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C[C@H]1CCC[C@@H](c2ccc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)c[n+]2[O-])c2cccc(c2)-c2c(cnn2C(F)F)NC1=O.

What is the InChIKey of (9S,13R)-13-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The InChIKey is WYSPEEWZMDMZCQ-HTAPYJJXSA-N. The full InChI is InChI=1S/C30H25Cl2F2N7O2/c1-17-4-2-7-22(18-5-3-6-19(12-18)28-24(36-29(17)42)14-35-41(28)30(33)34)26-10-8-20(15-40(26)43)23-13-21(31)9-11-25(23)39-16-27(32)37-38-39/h3,5-6,8-17,22,30H,2,4,7H2,1H3,(H,36,42)/t17-,22+/m0/s1.

What are the key properties of (9S,13R)-13-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

(9S,13R)-13-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 624.48 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,13R)-13-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 139268873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).