2-[(12-cyano-21-fluoro-7,16-dioxa-23-azatetracyclo[16.3.1.12,6.09,14]tricosa-1(21),2(23),3,5,9(14),10,12,18(22),19-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid

C32H25FN4O5 — CID 166136235

About 2-[(12-cyano-21-fluoro-7,16-dioxa-23-azatetracyclo[16.3.1.12,6.09,14]tricosa-1(21),2(23),3,5,9(14),10,12,18(22),19-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid

2-[(12-cyano-21-fluoro-7,16-dioxa-23-azatetracyclo[16.3.1.12,6.09,14]tricosa-1(21),2(23),3,5,9(14),10,12,18(22),19-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 166136235) has the molecular formula C32H25FN4O5 and a molecular weight of 564.57 g/mol. Its IUPAC name is 2-[(12-cyano-21-fluoro-7,16-dioxa-23-azatetracyclo[16.3.1.12,6.09,14]tricosa-1(21),2(23),3,5,9(14),10,12,18(22),19-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(12-cyano-21-fluoro-7,16-dioxa-23-azatetracyclo[16.3.1.12,6.09,14]tricosa-1(21),2(23),3,5,9(14),10,12,18(22),19-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid
• PubChem CID: 166136235
• Molecular Formula: C32H25FN4O5
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.18
• IUPAC Name: 2-[(12-cyano-21-fluoro-7,16-dioxa-23-azatetracyclo[16.3.1.12,6.09,14]tricosa-1(21),2(23),3,5,9(14),10,12,18(22),19-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid
• SMILES: COc1cc(C(=O)O)cc2c1nc(Cc1cc(F)c3cc1COCc1cc(C#N)ccc1COc1cccc-3n1)n2C
• InChI: InChI=1S/C32H25FN4O5/c1-37-27-11-21(32(38)39)12-28(40-2)31(27)36-29(37)13-20-10-25(33)24-9-23(20)16-41-15-22-8-18(14-34)6-7-19(22)17-42-30-5-3-4-26(24)35-30/h3-12H,13,15-17H2,1-2H3,(H,38,39)
• InChIKey: JXMUJBVXHDZFTO-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 119.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(12-cyano-21-fluoro-7,16-dioxa-23-azatetracyclo[16.3.1.12,6.09,14]tricosa-1(21),2(23),3,5,9(14),10,12,18(22),19-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid?

The IUPAC name of 2-[(12-cyano-21-fluoro-7,16-dioxa-23-azatetracyclo[16.3.1.12,6.09,14]tricosa-1(21),2(23),3,5,9(14),10,12,18(22),19-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid (CID 166136235) is 2-[(12-cyano-21-fluoro-7,16-dioxa-23-azatetracyclo[16.3.1.12,6.09,14]tricosa-1(21),2(23),3,5,9(14),10,12,18(22),19-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[(12-cyano-21-fluoro-7,16-dioxa-23-azatetracyclo[16.3.1.12,6.09,14]tricosa-1(21),2(23),3,5,9(14),10,12,18(22),19-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[(12-cyano-21-fluoro-7,16-dioxa-23-azatetracyclo[16.3.1.12,6.09,14]tricosa-1(21),2(23),3,5,9(14),10,12,18(22),19-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid is COc1cc(C(=O)O)cc2c1nc(Cc1cc(F)c3cc1COCc1cc(C#N)ccc1COc1cccc-3n1)n2C.

What is the InChIKey of 2-[(12-cyano-21-fluoro-7,16-dioxa-23-azatetracyclo[16.3.1.12,6.09,14]tricosa-1(21),2(23),3,5,9(14),10,12,18(22),19-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid?

The InChIKey is JXMUJBVXHDZFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN4O5/c1-37-27-11-21(32(38)39)12-28(40-2)31(27)36-29(37)13-20-10-25(33)24-9-23(20)16-41-15-22-8-18(14-34)6-7-19(22)17-42-30-5-3-4-26(24)35-30/h3-12H,13,15-17H2,1-2H3,(H,38,39).

What are the key properties of 2-[(12-cyano-21-fluoro-7,16-dioxa-23-azatetracyclo[16.3.1.12,6.09,14]tricosa-1(21),2(23),3,5,9(14),10,12,18(22),19-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid?

2-[(12-cyano-21-fluoro-7,16-dioxa-23-azatetracyclo[16.3.1.12,6.09,14]tricosa-1(21),2(23),3,5,9(14),10,12,18(22),19-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 564.57 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(12-cyano-21-fluoro-7,16-dioxa-23-azatetracyclo[16.3.1.12,6.09,14]tricosa-1(21),2(23),3,5,9(14),10,12,18(22),19-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 166136235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).