6-[4-[1-[[2-carboxy-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]methyl]pyrrolidin-3-yl]-2-fluorophenyl]-8-chloro-1-(piperidin-1-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid

C47H40Cl2F2N8O4 — CID 176552116

About 6-[4-[1-[[2-carboxy-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]methyl]pyrrolidin-3-yl]-2-fluorophenyl]-8-chloro-1-(piperidin-1-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid

6-[4-[1-[[2-carboxy-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]methyl]pyrrolidin-3-yl]-2-fluorophenyl]-8-chloro-1-(piperidin-1-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid (PubChem CID 176552116) has the molecular formula C47H40Cl2F2N8O4 and a molecular weight of 889.79 g/mol. Its IUPAC name is 6-[4-[1-[[2-carboxy-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]methyl]pyrrolidin-3-yl]-2-fluorophenyl]-8-chloro-1-(piperidin-1-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[1-[[2-carboxy-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]methyl]pyrrolidin-3-yl]-2-fluorophenyl]-8-chloro-1-(piperidin-1-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
• PubChem CID: 176552116
• Molecular Formula: C47H40Cl2F2N8O4
• Molecular Weight: 889.79 g/mol
• Exact Mass: 888.25
• IUPAC Name: 6-[4-[1-[[2-carboxy-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]methyl]pyrrolidin-3-yl]-2-fluorophenyl]-8-chloro-1-(piperidin-1-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
• SMILES: O=C(O)c1nc2n(c1CN1CCCCC1)-c1ccc(Cl)cc1C(c1ccc(C3CCN(Cc4c(C(=O)O)nc5n4-c4ccc(Cl)cc4C(c4ccccc4F)=NC5)C3)cc1F)=NC2
• InChI: InChI=1S/C47H40Cl2F2N8O4/c48-28-9-12-36-32(19-28)42(30-6-2-3-7-34(30)50)52-21-41-55-45(47(62)63)39(59(36)41)25-57-17-14-27(23-57)26-8-11-31(35(51)18-26)43-33-20-29(49)10-13-37(33)58-38(24-56-15-4-1-5-16-56)44(46(60)61)54-40(58)22-53-43/h2-3,6-13,18-20,27H,1,4-5,14-17,21-25H2,(H,60,61)(H,62,63)
• InChIKey: YOSLHSNHPQCTFA-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 141.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.79
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[[2-carboxy-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]methyl]pyrrolidin-3-yl]-2-fluorophenyl]-8-chloro-1-(piperidin-1-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?

The IUPAC name of 6-[4-[1-[[2-carboxy-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]methyl]pyrrolidin-3-yl]-2-fluorophenyl]-8-chloro-1-(piperidin-1-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid (CID 176552116) is 6-[4-[1-[[2-carboxy-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]methyl]pyrrolidin-3-yl]-2-fluorophenyl]-8-chloro-1-(piperidin-1-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid.

What is the SMILES notation for 6-[4-[1-[[2-carboxy-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]methyl]pyrrolidin-3-yl]-2-fluorophenyl]-8-chloro-1-(piperidin-1-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?

The canonical SMILES for 6-[4-[1-[[2-carboxy-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]methyl]pyrrolidin-3-yl]-2-fluorophenyl]-8-chloro-1-(piperidin-1-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid is O=C(O)c1nc2n(c1CN1CCCCC1)-c1ccc(Cl)cc1C(c1ccc(C3CCN(Cc4c(C(=O)O)nc5n4-c4ccc(Cl)cc4C(c4ccccc4F)=NC5)C3)cc1F)=NC2.

What is the InChIKey of 6-[4-[1-[[2-carboxy-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]methyl]pyrrolidin-3-yl]-2-fluorophenyl]-8-chloro-1-(piperidin-1-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?

The InChIKey is YOSLHSNHPQCTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40Cl2F2N8O4/c48-28-9-12-36-32(19-28)42(30-6-2-3-7-34(30)50)52-21-41-55-45(47(62)63)39(59(36)41)25-57-17-14-27(23-57)26-8-11-31(35(51)18-26)43-33-20-29(49)10-13-37(33)58-38(24-56-15-4-1-5-16-56)44(46(60)61)54-40(58)22-53-43/h2-3,6-13,18-20,27H,1,4-5,14-17,21-25H2,(H,60,61)(H,62,63).

What are the key properties of 6-[4-[1-[[2-carboxy-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]methyl]pyrrolidin-3-yl]-2-fluorophenyl]-8-chloro-1-(piperidin-1-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?

6-[4-[1-[[2-carboxy-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]methyl]pyrrolidin-3-yl]-2-fluorophenyl]-8-chloro-1-(piperidin-1-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid has a molecular weight of 889.79 g/mol, XLogP of 8.72, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[1-[[2-carboxy-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]methyl]pyrrolidin-3-yl]-2-fluorophenyl]-8-chloro-1-(piperidin-1-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid is sourced from PubChem (CID 176552116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).