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

C44H31Cl2F2N9O4 — CID 176552142

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

1-[[3-[4-[2-carboxy-8-chloro-1-(1-methylpyrazol-4-yl)-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-3-fluorophenyl]azetidin-1-yl]methyl]-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid (PubChem CID 176552142) has the molecular formula C44H31Cl2F2N9O4 and a molecular weight of 858.69 g/mol. Its IUPAC name is 1-[[3-[4-[2-carboxy-8-chloro-1-(1-methylpyrazol-4-yl)-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-3-fluorophenyl]azetidin-1-yl]methyl]-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[4-[2-carboxy-8-chloro-1-(1-methylpyrazol-4-yl)-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-3-fluorophenyl]azetidin-1-yl]methyl]-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
• PubChem CID: 176552142
• Molecular Formula: C44H31Cl2F2N9O4
• Molecular Weight: 858.69 g/mol
• Exact Mass: 857.18
• IUPAC Name: 1-[[3-[4-[2-carboxy-8-chloro-1-(1-methylpyrazol-4-yl)-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-3-fluorophenyl]azetidin-1-yl]methyl]-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
• SMILES: Cn1cc(-c2c(C(=O)O)nc3n2-c2ccc(Cl)cc2C(c2ccc(C4CN(Cc5c(C(=O)O)nc6n5-c5ccc(Cl)cc5C(c5ccccc5F)=NC6)C4)cc2F)=NC3)cn1
• InChI: InChI=1S/C44H31Cl2F2N9O4/c1-54-18-23(15-51-54)42-41(44(60)61)53-37-17-50-39(30-14-26(46)8-11-34(30)57(37)42)28-9-6-22(12-32(28)48)24-19-55(20-24)21-35-40(43(58)59)52-36-16-49-38(27-4-2-3-5-31(27)47)29-13-25(45)7-10-33(29)56(35)36/h2-15,18,24H,16-17,19-21H2,1H3,(H,58,59)(H,60,61)
• InChIKey: CXNNQYUVLKUBMO-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 156.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.69
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[[3-[4-[2-carboxy-8-chloro-1-(1-methylpyrazol-4-yl)-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-3-fluorophenyl]azetidin-1-yl]methyl]-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid (CID 176552142) is 1-[[3-[4-[2-carboxy-8-chloro-1-(1-methylpyrazol-4-yl)-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-3-fluorophenyl]azetidin-1-yl]methyl]-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid.

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

The canonical SMILES for 1-[[3-[4-[2-carboxy-8-chloro-1-(1-methylpyrazol-4-yl)-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-3-fluorophenyl]azetidin-1-yl]methyl]-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid is Cn1cc(-c2c(C(=O)O)nc3n2-c2ccc(Cl)cc2C(c2ccc(C4CN(Cc5c(C(=O)O)nc6n5-c5ccc(Cl)cc5C(c5ccccc5F)=NC6)C4)cc2F)=NC3)cn1.

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

The InChIKey is CXNNQYUVLKUBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31Cl2F2N9O4/c1-54-18-23(15-51-54)42-41(44(60)61)53-37-17-50-39(30-14-26(46)8-11-34(30)57(37)42)28-9-6-22(12-32(28)48)24-19-55(20-24)21-35-40(43(58)59)52-36-16-49-38(27-4-2-3-5-31(27)47)29-13-25(45)7-10-33(29)56(35)36/h2-15,18,24H,16-17,19-21H2,1H3,(H,58,59)(H,60,61).

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

1-[[3-[4-[2-carboxy-8-chloro-1-(1-methylpyrazol-4-yl)-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-3-fluorophenyl]azetidin-1-yl]methyl]-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid has a molecular weight of 858.69 g/mol, XLogP of 7.74, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[4-[2-carboxy-8-chloro-1-(1-methylpyrazol-4-yl)-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-3-fluorophenyl]azetidin-1-yl]methyl]-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid is sourced from PubChem (CID 176552142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).