[2-amino-3-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-4,5-difluorophenyl]quinolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

C30H30F2N4O — CID 123210297

About [2-amino-3-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-4,5-difluorophenyl]quinolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

[2-amino-3-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-4,5-difluorophenyl]quinolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 123210297) has the molecular formula C30H30F2N4O and a molecular weight of 500.59 g/mol. Its IUPAC name is [2-amino-3-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-4,5-difluorophenyl]quinolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

• Compound Name: [2-amino-3-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-4,5-difluorophenyl]quinolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
• PubChem CID: 123210297
• Molecular Formula: C30H30F2N4O
• Molecular Weight: 500.59 g/mol
• Exact Mass: 500.24
• IUPAC Name: [2-amino-3-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-4,5-difluorophenyl]quinolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
• SMILES: CCc1c(N)nc2ccc(-c3cc(F)c(F)cc3CN(C)CC)cc2c1C(=O)N1Cc2ccccc2C1
• InChI: InChI=1S/C30H30F2N4O/c1-4-22-28(30(37)36-16-19-8-6-7-9-20(19)17-36)24-12-18(10-11-27(24)34-29(22)33)23-14-26(32)25(31)13-21(23)15-35(3)5-2/h6-14H,4-5,15-17H2,1-3H3,(H2,33,34)
• InChIKey: PICCRUWOCAQIGQ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 62.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.59
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-4,5-difluorophenyl]quinolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?

The IUPAC name of [2-amino-3-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-4,5-difluorophenyl]quinolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 123210297) is [2-amino-3-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-4,5-difluorophenyl]quinolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

What is the SMILES notation for [2-amino-3-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-4,5-difluorophenyl]quinolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?

The canonical SMILES for [2-amino-3-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-4,5-difluorophenyl]quinolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is CCc1c(N)nc2ccc(-c3cc(F)c(F)cc3CN(C)CC)cc2c1C(=O)N1Cc2ccccc2C1.

What is the InChIKey of [2-amino-3-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-4,5-difluorophenyl]quinolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?

The InChIKey is PICCRUWOCAQIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O/c1-4-22-28(30(37)36-16-19-8-6-7-9-20(19)17-36)24-12-18(10-11-27(24)34-29(22)33)23-14-26(32)25(31)13-21(23)15-35(3)5-2/h6-14H,4-5,15-17H2,1-3H3,(H2,33,34).

What are the key properties of [2-amino-3-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-4,5-difluorophenyl]quinolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?

[2-amino-3-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-4,5-difluorophenyl]quinolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 500.59 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-4,5-difluorophenyl]quinolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 123210297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).