methyl 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate

C28H24F2N2O6 — CID 140767135

About methyl 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate

methyl 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate (PubChem CID 140767135) has the molecular formula C28H24F2N2O6 and a molecular weight of 522.50 g/mol. Its IUPAC name is methyl 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate
• PubChem CID: 140767135
• Molecular Formula: C28H24F2N2O6
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.16
• IUPAC Name: methyl 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate
• SMILES: COC(=O)c1ccc([C@@H]2C[C@H](NC(=O)[C@@]3(C)COc4cc5c(cc43)OC(F)(F)O5)c3ccccc3N2)cc1
• InChI: InChI=1S/C28H24F2N2O6/c1-27(14-36-22-13-24-23(11-18(22)27)37-28(29,30)38-24)26(34)32-21-12-20(31-19-6-4-3-5-17(19)21)15-7-9-16(10-8-15)25(33)35-2/h3-11,13,20-21,31H,12,14H2,1-2H3,(H,32,34)/t20-,21-,27-/m0/s1
• InChIKey: WHBFOCQTQHJTLP-IZVMNLJQSA-N
• XLogP: 4.86
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.50
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate?

The IUPAC name of methyl 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate (CID 140767135) is methyl 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate?

The canonical SMILES for methyl 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2C[C@H](NC(=O)[C@@]3(C)COc4cc5c(cc43)OC(F)(F)O5)c3ccccc3N2)cc1.

What is the InChIKey of methyl 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate?

The InChIKey is WHBFOCQTQHJTLP-IZVMNLJQSA-N. The full InChI is InChI=1S/C28H24F2N2O6/c1-27(14-36-22-13-24-23(11-18(22)27)37-28(29,30)38-24)26(34)32-21-12-20(31-19-6-4-3-5-17(19)21)15-7-9-16(10-8-15)25(33)35-2/h3-11,13,20-21,31H,12,14H2,1-2H3,(H,32,34)/t20-,21-,27-/m0/s1.

What are the key properties of methyl 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate?

methyl 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate has a molecular weight of 522.50 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate is sourced from PubChem (CID 140767135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).