9-amino-2-(cyclobutadienyl)-6-fluoro-5-(2-fluoro-3-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol

C22H15F2N3O2 — CID 136650959

About 9-amino-2-(cyclobutadienyl)-6-fluoro-5-(2-fluoro-3-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol

9-amino-2-(cyclobutadienyl)-6-fluoro-5-(2-fluoro-3-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol (PubChem CID 136650959) has the molecular formula C22H15F2N3O2 and a molecular weight of 391.38 g/mol. Its IUPAC name is 9-amino-2-(cyclobutadienyl)-6-fluoro-5-(2-fluoro-3-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol.

Molecular Properties

• Compound Name: 9-amino-2-(cyclobutadienyl)-6-fluoro-5-(2-fluoro-3-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol
• PubChem CID: 136650959
• Molecular Formula: C22H15F2N3O2
• Molecular Weight: 391.38 g/mol
• Exact Mass: 391.11
• IUPAC Name: 9-amino-2-(cyclobutadienyl)-6-fluoro-5-(2-fluoro-3-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol
• SMILES: COc1cccc(-c2c(F)ccc3c(N)c4c(O)n(C5=CC=C5)cc4nc23)c1F
• InChI: InChI=1S/C22H15F2N3O2/c1-29-16-7-3-6-12(19(16)24)17-14(23)9-8-13-20(25)18-15(26-21(13)17)10-27(22(18)28)11-4-2-5-11/h2-10,28H,25H2,1H3
• InChIKey: GHQLUOWQRQATFD-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 73.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.38
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-amino-2-(cyclobutadienyl)-6-fluoro-5-(2-fluoro-3-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol?

The IUPAC name of 9-amino-2-(cyclobutadienyl)-6-fluoro-5-(2-fluoro-3-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol (CID 136650959) is 9-amino-2-(cyclobutadienyl)-6-fluoro-5-(2-fluoro-3-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol.

What is the SMILES notation for 9-amino-2-(cyclobutadienyl)-6-fluoro-5-(2-fluoro-3-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol?

The canonical SMILES for 9-amino-2-(cyclobutadienyl)-6-fluoro-5-(2-fluoro-3-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol is COc1cccc(-c2c(F)ccc3c(N)c4c(O)n(C5=CC=C5)cc4nc23)c1F.

What is the InChIKey of 9-amino-2-(cyclobutadienyl)-6-fluoro-5-(2-fluoro-3-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol?

The InChIKey is GHQLUOWQRQATFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O2/c1-29-16-7-3-6-12(19(16)24)17-14(23)9-8-13-20(25)18-15(26-21(13)17)10-27(22(18)28)11-4-2-5-11/h2-10,28H,25H2,1H3.

What are the key properties of 9-amino-2-(cyclobutadienyl)-6-fluoro-5-(2-fluoro-3-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol?

9-amino-2-(cyclobutadienyl)-6-fluoro-5-(2-fluoro-3-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol has a molecular weight of 391.38 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-2-(cyclobutadienyl)-6-fluoro-5-(2-fluoro-3-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol is sourced from PubChem (CID 136650959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).