1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one

C27H31ClFN3O2 — CID 66715365

About 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one

1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one (PubChem CID 66715365) has the molecular formula C27H31ClFN3O2 and a molecular weight of 484.02 g/mol. Its IUPAC name is 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one
• PubChem CID: 66715365
• Molecular Formula: C27H31ClFN3O2
• Molecular Weight: 484.02 g/mol
• Exact Mass: 483.21
• IUPAC Name: 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one
• SMILES: CC(=O)Cc1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(CN(C)C)CC1
• InChI: InChI=1S/C27H31ClFN3O2/c1-16(33)10-20-14-30-25-9-6-18(19-12-23(28)27(34)24(29)13-19)11-22(25)26(20)31-21-7-4-17(5-8-21)15-32(2)3/h6,9,11-14,17,21,34H,4-5,7-8,10,15H2,1-3H3,(H,30,31)
• InChIKey: HCLUNBGWHDHBGZ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.02
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one?

The IUPAC name of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one (CID 66715365) is 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one.

What is the SMILES notation for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one?

The canonical SMILES for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one is CC(=O)Cc1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(CN(C)C)CC1.

What is the InChIKey of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one?

The InChIKey is HCLUNBGWHDHBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN3O2/c1-16(33)10-20-14-30-25-9-6-18(19-12-23(28)27(34)24(29)13-19)11-22(25)26(20)31-21-7-4-17(5-8-21)15-32(2)3/h6,9,11-14,17,21,34H,4-5,7-8,10,15H2,1-3H3,(H,30,31).

What are the key properties of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one?

1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one has a molecular weight of 484.02 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one is sourced from PubChem (CID 66715365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).