5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide

C29H26F2N4O5S — CID 91330726

About 5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide

5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide (PubChem CID 91330726) has the molecular formula C29H26F2N4O5S and a molecular weight of 580.61 g/mol. Its IUPAC name is 5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide
• PubChem CID: 91330726
• Molecular Formula: C29H26F2N4O5S
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.16
• IUPAC Name: 5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide
• SMILES: CNC(=O)c1cc(F)ccc1Cn1cc2c(N(C)S(C)(=O)=O)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
• InChI: InChI=1S/C29H26F2N4O5S/c1-32-28(37)21-12-20(31)9-6-18(21)14-35-15-23-24(29(35)38)27(36)25-22(26(23)34(2)41(3,39)40)11-17(13-33-25)10-16-4-7-19(30)8-5-16/h4-9,11-13,15,36,38H,10,14H2,1-3H3,(H,32,37)
• InChIKey: UBCRMDJHSVPGNR-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 124.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide?

The IUPAC name of 5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide (CID 91330726) is 5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide.

What is the SMILES notation for 5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide?

The canonical SMILES for 5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide is CNC(=O)c1cc(F)ccc1Cn1cc2c(N(C)S(C)(=O)=O)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O.

What is the InChIKey of 5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide?

The InChIKey is UBCRMDJHSVPGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O5S/c1-32-28(37)21-12-20(31)9-6-18(21)14-35-15-23-24(29(35)38)27(36)25-22(26(23)34(2)41(3,39)40)11-17(13-33-25)10-16-4-7-19(30)8-5-16/h4-9,11-13,15,36,38H,10,14H2,1-3H3,(H,32,37).

What are the key properties of 5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide?

5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide has a molecular weight of 580.61 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 91330726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).