[6-[2-(2-fluoro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one

C49H37FN10O7 — CID 69307912

IUPAC[6-[2-(2-fluoro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
SMILESCOc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(Nc4cnccn4)[nH]c3c2)c1.Cc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(NC(=O)O)[nH]c3c2)c1F
InChIInChI=1S/C26H20N6O3.C23H17FN4O4/c1-35-18-6-4-5-17(14-18)32-24(33)19-7-2-3-8-20(19)26(32,34)16-9-10-21-22(13-16)30-25(29-21)31-23-15-27-11-12-28-23;1-12-5-4-8-18(19(12)24)28-20(29)14-6-2-3-7-15(14)23(28,32)13-9-10-16-17(11-13)26-21(25-16)27-22(30)31/h2-15,34H,1H3,(H2,28,29,30,31);2-11,32H,1H3,(H,30,31)(H2,25,26,27)
InChIKeyHYAGWVLEGKGBPI-UHFFFAOYSA-N
MW896.90 g/mol
LogP7.91
Rot. Bonds8

About [6-[2-(2-fluoro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one

[6-[2-(2-fluoro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one (PubChem CID 69307912) has the molecular formula C49H37FN10O7 and a molecular weight of 896.90 g/mol. Its IUPAC name is [6-[2-(2-fluoro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one.

Molecular Properties

Compound Name[6-[2-(2-fluoro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
PubChem CID69307912
Molecular FormulaC49H37FN10O7
Molecular Weight896.90 g/mol
Exact Mass896.28
IUPAC Name[6-[2-(2-fluoro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
SMILESCOc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(Nc4cnccn4)[nH]c3c2)c1.Cc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(NC(=O)O)[nH]c3c2)c1F
InChIInChI=1S/C26H20N6O3.C23H17FN4O4/c1-35-18-6-4-5-17(14-18)32-24(33)19-7-2-3-8-20(19)26(32,34)16-9-10-21-22(13-16)30-25(29-21)31-23-15-27-11-12-28-23;1-12-5-4-8-18(19(12)24)28-20(29)14-6-2-3-7-15(14)23(28,32)13-9-10-16-17(11-13)26-21(25-16)27-22(30)31/h2-15,34H,1H3,(H2,28,29,30,31);2-11,32H,1H3,(H,30,31)(H2,25,26,27)
InChIKeyHYAGWVLEGKGBPI-UHFFFAOYSA-N
XLogP7.91
TPSA234.81 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500896.90
LogP ≤ 57.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze [6-[2-(2-fluoro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[2-(2-fluoro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The IUPAC name of [6-[2-(2-fluoro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one (CID 69307912) is [6-[2-(2-fluoro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one.
What is the SMILES notation for [6-[2-(2-fluoro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The canonical SMILES for [6-[2-(2-fluoro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one is COc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(Nc4cnccn4)[nH]c3c2)c1.Cc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(NC(=O)O)[nH]c3c2)c1F.
What is the InChIKey of [6-[2-(2-fluoro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The InChIKey is HYAGWVLEGKGBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O3.C23H17FN4O4/c1-35-18-6-4-5-17(14-18)32-24(33)19-7-2-3-8-20(19)26(32,34)16-9-10-21-22(13-16)30-25(29-21)31-23-15-27-11-12-28-23;1-12-5-4-8-18(19(12)24)28-20(29)14-6-2-3-7-15(14)23(28,32)13-9-10-16-17(11-13)26-21(25-16)27-22(30)31/h2-15,34H,1H3,(H2,28,29,30,31);2-11,32H,1H3,(H,30,31)(H2,25,26,27).
What are the key properties of [6-[2-(2-fluoro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
[6-[2-(2-fluoro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one has a molecular weight of 896.90 g/mol, XLogP of 7.91, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(2-fluoro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one is sourced from PubChem (CID 69307912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).