ethyl (3S,4R)-4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-methoxypiperidine-1-carboxylate

C26H27FN6O5 — CID 141251817

About ethyl (3S,4R)-4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-methoxypiperidine-1-carboxylate

ethyl (3S,4R)-4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-methoxypiperidine-1-carboxylate (PubChem CID 141251817) has the molecular formula C26H27FN6O5 and a molecular weight of 522.54 g/mol. Its IUPAC name is ethyl (3S,4R)-4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-methoxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,4R)-4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-methoxypiperidine-1-carboxylate
• PubChem CID: 141251817
• Molecular Formula: C26H27FN6O5
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.20
• IUPAC Name: ethyl (3S,4R)-4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-methoxypiperidine-1-carboxylate
• SMILES: CCOC(=O)N1CC[C@@H](NC(=O)c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)[C@@H](OC)C1
• InChI: InChI=1S/C26H27FN6O5/c1-3-38-26(36)33-10-9-16(19(12-33)37-2)31-24(34)13-7-8-15-18(11-13)30-23(29-15)21-22(28)20-14(27)5-4-6-17(20)32-25(21)35/h4-8,11,16,19H,3,9-10,12H2,1-2H3,(H,29,30)(H,31,34)(H3,28,32,35)/t16-,19+/m1/s1
• InChIKey: PTFXQZDOSZNRFA-APWZRJJASA-N
• XLogP: 2.77
• TPSA: 155.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-methoxypiperidine-1-carboxylate?

The IUPAC name of ethyl (3S,4R)-4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-methoxypiperidine-1-carboxylate (CID 141251817) is ethyl (3S,4R)-4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-methoxypiperidine-1-carboxylate.

What is the SMILES notation for ethyl (3S,4R)-4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-methoxypiperidine-1-carboxylate?

The canonical SMILES for ethyl (3S,4R)-4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-methoxypiperidine-1-carboxylate is CCOC(=O)N1CC[C@@H](NC(=O)c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)[C@@H](OC)C1.

What is the InChIKey of ethyl (3S,4R)-4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-methoxypiperidine-1-carboxylate?

The InChIKey is PTFXQZDOSZNRFA-APWZRJJASA-N. The full InChI is InChI=1S/C26H27FN6O5/c1-3-38-26(36)33-10-9-16(19(12-33)37-2)31-24(34)13-7-8-15-18(11-13)30-23(29-15)21-22(28)20-14(27)5-4-6-17(20)32-25(21)35/h4-8,11,16,19H,3,9-10,12H2,1-2H3,(H,29,30)(H,31,34)(H3,28,32,35)/t16-,19+/m1/s1.

What are the key properties of ethyl (3S,4R)-4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-methoxypiperidine-1-carboxylate?

ethyl (3S,4R)-4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-methoxypiperidine-1-carboxylate has a molecular weight of 522.54 g/mol, XLogP of 2.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4R)-4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 141251817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).