methyl (7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate

C22H24FN3O3 — CID 164990141

About methyl (7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164990141) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is methyl (7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164990141
• Molecular Formula: C22H24FN3O3
• Molecular Weight: 397.45 g/mol
• Exact Mass: 397.18
• IUPAC Name: methyl (7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3[nH]c([C@H](C)c4cc(F)ccc4OC)nc3c2CC[C@@H]1C
• InChI: InChI=1S/C22H24FN3O3/c1-12-5-7-15-18(26(12)22(27)29-4)9-8-17-20(15)25-21(24-17)13(2)16-11-14(23)6-10-19(16)28-3/h6,8-13H,5,7H2,1-4H3,(H,24,25)/t12-,13+/m0/s1
• InChIKey: GSUCHLFEHVGBMH-QWHCGFSZSA-N
• XLogP: 4.77
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.45
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate (CID 164990141) is methyl (7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methyl (7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3[nH]c([C@H](C)c4cc(F)ccc4OC)nc3c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is GSUCHLFEHVGBMH-QWHCGFSZSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-12-5-7-15-18(26(12)22(27)29-4)9-8-17-20(15)25-21(24-17)13(2)16-11-14(23)6-10-19(16)28-3/h6,8-13H,5,7H2,1-4H3,(H,24,25)/t12-,13+/m0/s1.

What are the key properties of methyl (7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164990141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).