2-[5-[6-(1,3-benzothiazol-2-yl)-10-[2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

C42H41FN8O5S — CID 123292976

About 2-[5-[6-(1,3-benzothiazol-2-yl)-10-[2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

2-[5-[6-(1,3-benzothiazol-2-yl)-10-[2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 123292976) has the molecular formula C42H41FN8O5S and a molecular weight of 788.91 g/mol. Its IUPAC name is 2-[5-[6-(1,3-benzothiazol-2-yl)-10-[2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[6-(1,3-benzothiazol-2-yl)-10-[2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 123292976
• Molecular Formula: C42H41FN8O5S
• Molecular Weight: 788.91 g/mol
• Exact Mass: 788.29
• IUPAC Name: 2-[5-[6-(1,3-benzothiazol-2-yl)-10-[2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC(F)CC1c1ncc(-c2ccc3c(c2)cc2n3C(c3nc4ccccc4s3)OC3=C2CCC(c2cnc(C4CCCN4C(=O)O)[nH]2)=C3)[nH]1
• InChI: InChI=1S/C42H41FN8O5S/c1-42(2,3)56-41(54)50-21-25(43)18-33(50)37-45-19-28(47-37)22-11-13-30-24(15-22)16-32-26-12-10-23(29-20-44-36(46-29)31-8-6-14-49(31)40(52)53)17-34(26)55-39(51(30)32)38-48-27-7-4-5-9-35(27)57-38/h4-5,7,9,11,13,15-17,19-20,25,31,33,39H,6,8,10,12,14,18,21H2,1-3H3,(H,44,46)(H,45,47)(H,52,53)
• InChIKey: XOIFFZHMAYHWFQ-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 154.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.91
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-(1,3-benzothiazol-2-yl)-10-[2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[5-[6-(1,3-benzothiazol-2-yl)-10-[2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 123292976) is 2-[5-[6-(1,3-benzothiazol-2-yl)-10-[2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[5-[6-(1,3-benzothiazol-2-yl)-10-[2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[5-[6-(1,3-benzothiazol-2-yl)-10-[2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)N1CC(F)CC1c1ncc(-c2ccc3c(c2)cc2n3C(c3nc4ccccc4s3)OC3=C2CCC(c2cnc(C4CCCN4C(=O)O)[nH]2)=C3)[nH]1.

What is the InChIKey of 2-[5-[6-(1,3-benzothiazol-2-yl)-10-[2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is XOIFFZHMAYHWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41FN8O5S/c1-42(2,3)56-41(54)50-21-25(43)18-33(50)37-45-19-28(47-37)22-11-13-30-24(15-22)16-32-26-12-10-23(29-20-44-36(46-29)31-8-6-14-49(31)40(52)53)17-34(26)55-39(51(30)32)38-48-27-7-4-5-9-35(27)57-38/h4-5,7,9,11,13,15-17,19-20,25,31,33,39H,6,8,10,12,14,18,21H2,1-3H3,(H,44,46)(H,45,47)(H,52,53).

What are the key properties of 2-[5-[6-(1,3-benzothiazol-2-yl)-10-[2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

2-[5-[6-(1,3-benzothiazol-2-yl)-10-[2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 788.91 g/mol, XLogP of 9.36, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-(1,3-benzothiazol-2-yl)-10-[2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 123292976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).