1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[[ethyl(methyl)amino]methyl]cyclohexyl]amino]quinolin-3-yl]ethanone

C27H31ClFN3O2 — CID 66716377

IUPAC1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[[ethyl(methyl)amino]methyl]cyclohexyl]amino]quinolin-3-yl]ethanone
SMILESCCN(C)CC1CCC(Nc2c(C(C)=O)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1
InChIInChI=1S/C27H31ClFN3O2/c1-4-32(3)15-17-5-8-20(9-6-17)31-26-21-11-18(19-12-23(28)27(34)24(29)13-19)7-10-25(21)30-14-22(26)16(2)33/h7,10-14,17,20,34H,4-6,8-9,15H2,1-3H3,(H,30,31)
InChIKeyVZHYMDGGJRNNNH-UHFFFAOYSA-N
MW484.02 g/mol
LogP6.52
Rot. Bonds7

About 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[[ethyl(methyl)amino]methyl]cyclohexyl]amino]quinolin-3-yl]ethanone

1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[[ethyl(methyl)amino]methyl]cyclohexyl]amino]quinolin-3-yl]ethanone (PubChem CID 66716377) 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-[[ethyl(methyl)amino]methyl]cyclohexyl]amino]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[[ethyl(methyl)amino]methyl]cyclohexyl]amino]quinolin-3-yl]ethanone
PubChem CID66716377
Molecular FormulaC27H31ClFN3O2
Molecular Weight484.02 g/mol
Exact Mass483.21
IUPAC Name1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[[ethyl(methyl)amino]methyl]cyclohexyl]amino]quinolin-3-yl]ethanone
SMILESCCN(C)CC1CCC(Nc2c(C(C)=O)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1
InChIInChI=1S/C27H31ClFN3O2/c1-4-32(3)15-17-5-8-20(9-6-17)31-26-21-11-18(19-12-23(28)27(34)24(29)13-19)7-10-25(21)30-14-22(26)16(2)33/h7,10-14,17,20,34H,4-6,8-9,15H2,1-3H3,(H,30,31)
InChIKeyVZHYMDGGJRNNNH-UHFFFAOYSA-N
XLogP6.52
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[[ethyl(methyl)amino]methyl]cyclohexyl]amino]quinolin-3-yl]ethanone?
The IUPAC name of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[[ethyl(methyl)amino]methyl]cyclohexyl]amino]quinolin-3-yl]ethanone (CID 66716377) is 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[[ethyl(methyl)amino]methyl]cyclohexyl]amino]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[[ethyl(methyl)amino]methyl]cyclohexyl]amino]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[[ethyl(methyl)amino]methyl]cyclohexyl]amino]quinolin-3-yl]ethanone is CCN(C)CC1CCC(Nc2c(C(C)=O)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1.
What is the InChIKey of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[[ethyl(methyl)amino]methyl]cyclohexyl]amino]quinolin-3-yl]ethanone?
The InChIKey is VZHYMDGGJRNNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN3O2/c1-4-32(3)15-17-5-8-20(9-6-17)31-26-21-11-18(19-12-23(28)27(34)24(29)13-19)7-10-25(21)30-14-22(26)16(2)33/h7,10-14,17,20,34H,4-6,8-9,15H2,1-3H3,(H,30,31).
What are the key properties of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[[ethyl(methyl)amino]methyl]cyclohexyl]amino]quinolin-3-yl]ethanone?
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[[ethyl(methyl)amino]methyl]cyclohexyl]amino]quinolin-3-yl]ethanone has a molecular weight of 484.02 g/mol, XLogP of 6.52, 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-[[ethyl(methyl)amino]methyl]cyclohexyl]amino]quinolin-3-yl]ethanone is sourced from PubChem (CID 66716377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).