methyl 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate

C31H28FN5O3 — CID 89453830

About methyl 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate

methyl 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate (PubChem CID 89453830) has the molecular formula C31H28FN5O3 and a molecular weight of 537.60 g/mol. Its IUPAC name is methyl 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate
• PubChem CID: 89453830
• Molecular Formula: C31H28FN5O3
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.22
• IUPAC Name: methyl 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate
• SMILES: COC(=O)c1cccc(-c2cc3c(N[C@H]4CN5CCC4CC5)c(-c4nc5ccccc5[nH]4)c(=O)[nH]c3cc2F)c1
• InChI: InChI=1S/C31H28FN5O3/c1-40-31(39)19-6-4-5-18(13-19)20-14-21-25(15-22(20)32)36-30(38)27(29-34-23-7-2-3-8-24(23)35-29)28(21)33-26-16-37-11-9-17(26)10-12-37/h2-8,13-15,17,26H,9-12,16H2,1H3,(H,34,35)(H2,33,36,38)/t26-/m0/s1
• InChIKey: HAKRHVMKPNVIIF-SANMLTNESA-N
• XLogP: 5.17
• TPSA: 103.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate?

The IUPAC name of methyl 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate (CID 89453830) is methyl 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate.

What is the SMILES notation for methyl 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate?

The canonical SMILES for methyl 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate is COC(=O)c1cccc(-c2cc3c(N[C@H]4CN5CCC4CC5)c(-c4nc5ccccc5[nH]4)c(=O)[nH]c3cc2F)c1.

What is the InChIKey of methyl 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate?

The InChIKey is HAKRHVMKPNVIIF-SANMLTNESA-N. The full InChI is InChI=1S/C31H28FN5O3/c1-40-31(39)19-6-4-5-18(13-19)20-14-21-25(15-22(20)32)36-30(38)27(29-34-23-7-2-3-8-24(23)35-29)28(21)33-26-16-37-11-9-17(26)10-12-37/h2-8,13-15,17,26H,9-12,16H2,1H3,(H,34,35)(H2,33,36,38)/t26-/m0/s1.

What are the key properties of methyl 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate?

methyl 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate has a molecular weight of 537.60 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate is sourced from PubChem (CID 89453830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).