11-[(6-chloro-3H-benzimidazol-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate;2,2,2-trifluoroacetate

C54H35Cl2F5N9O9- — CID 160732914

About 11-[(6-chloro-3H-benzimidazol-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate;2,2,2-trifluoroacetate

11-[(6-chloro-3H-benzimidazol-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate;2,2,2-trifluoroacetate (PubChem CID 160732914) has the molecular formula C54H35Cl2F5N9O9- and a molecular weight of 1119.82 g/mol. Its IUPAC name is 11-[(6-chloro-3H-benzimidazol-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 11-[(6-chloro-3H-benzimidazol-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate;2,2,2-trifluoroacetate
• PubChem CID: 160732914
• Molecular Formula: C54H35Cl2F5N9O9-
• Molecular Weight: 1119.82 g/mol
• Exact Mass: 1118.19
• IUPAC Name: 11-[(6-chloro-3H-benzimidazol-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate;2,2,2-trifluoroacetate
• SMILES: CN(C)CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]cnc2cc1Cl.O=C([O-])C(F)(F)F.O=c1oc2ncccc2c2c3c4occc4c(F)cc3n(Cc3cc4[nH]cnc4cc3Cl)c12
• InChI: InChI=1S/C28H23ClFN5O4.C24H12ClFN4O3.C2HF3O2/c1-34(2)7-9-39-28(37)25-23(17-4-3-6-31-27(17)36)24-22(12-19(30)16-5-8-38-26(16)24)35(25)13-15-10-20-21(11-18(15)29)33-14-32-20;25-14-7-17-16(28-10-29-17)6-11(14)9-30-18-8-15(26)12-3-5-32-22(12)20(18)19-13-2-1-4-27-23(13)33-24(31)21(19)30;3-2(4,5)1(6)7/h3-6,8,10-12,14H,7,9,13H2,1-2H3,(H,31,36)(H,32,33);1-8,10H,9H2,(H,28,29);(H,6,7)/p-1
• InChIKey: YJVUNONCXRPQJH-UHFFFAOYSA-M
• XLogP: 10.24
• TPSA: 239.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.82
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 11-[(6-chloro-3H-benzimidazol-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate;2,2,2-trifluoroacetate?

The IUPAC name of 11-[(6-chloro-3H-benzimidazol-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate;2,2,2-trifluoroacetate (CID 160732914) is 11-[(6-chloro-3H-benzimidazol-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate;2,2,2-trifluoroacetate.

What is the SMILES notation for 11-[(6-chloro-3H-benzimidazol-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate;2,2,2-trifluoroacetate?

The canonical SMILES for 11-[(6-chloro-3H-benzimidazol-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate;2,2,2-trifluoroacetate is CN(C)CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]cnc2cc1Cl.O=C([O-])C(F)(F)F.O=c1oc2ncccc2c2c3c4occc4c(F)cc3n(Cc3cc4[nH]cnc4cc3Cl)c12.

What is the InChIKey of 11-[(6-chloro-3H-benzimidazol-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate;2,2,2-trifluoroacetate?

The InChIKey is YJVUNONCXRPQJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H23ClFN5O4.C24H12ClFN4O3.C2HF3O2/c1-34(2)7-9-39-28(37)25-23(17-4-3-6-31-27(17)36)24-22(12-19(30)16-5-8-38-26(16)24)35(25)13-15-10-20-21(11-18(15)29)33-14-32-20;25-14-7-17-16(28-10-29-17)6-11(14)9-30-18-8-15(26)12-3-5-32-22(12)20(18)19-13-2-1-4-27-23(13)33-24(31)21(19)30;3-2(4,5)1(6)7/h3-6,8,10-12,14H,7,9,13H2,1-2H3,(H,31,36)(H,32,33);1-8,10H,9H2,(H,28,29);(H,6,7)/p-1.

What are the key properties of 11-[(6-chloro-3H-benzimidazol-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate;2,2,2-trifluoroacetate?

11-[(6-chloro-3H-benzimidazol-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 1119.82 g/mol, XLogP of 10.24, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(6-chloro-3H-benzimidazol-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 160732914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).