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

C25H27ClFN3O2 — CID 66715787

IUPAC1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(N(C)C)CC1
InChIInChI=1S/C25H27ClFN3O2/c1-14(31)20-13-28-23-9-4-15(16-11-21(26)25(32)22(27)12-16)10-19(23)24(20)29-17-5-7-18(8-6-17)30(2)3/h4,9-13,17-18,32H,5-8H2,1-3H3,(H,28,29)
InChIKeyJTQICGCBZWIKHX-UHFFFAOYSA-N
MW455.96 g/mol
LogP5.89
Rot. Bonds5

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

1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone (PubChem CID 66715787) has the molecular formula C25H27ClFN3O2 and a molecular weight of 455.96 g/mol. Its IUPAC name is 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone
PubChem CID66715787
Molecular FormulaC25H27ClFN3O2
Molecular Weight455.96 g/mol
Exact Mass455.18
IUPAC Name1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(N(C)C)CC1
InChIInChI=1S/C25H27ClFN3O2/c1-14(31)20-13-28-23-9-4-15(16-11-21(26)25(32)22(27)12-16)10-19(23)24(20)29-17-5-7-18(8-6-17)30(2)3/h4,9-13,17-18,32H,5-8H2,1-3H3,(H,28,29)
InChIKeyJTQICGCBZWIKHX-UHFFFAOYSA-N
XLogP5.89
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.96
LogP ≤ 55.89
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-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone?
The IUPAC name of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone (CID 66715787) is 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone is CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(N(C)C)CC1.
What is the InChIKey of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone?
The InChIKey is JTQICGCBZWIKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O2/c1-14(31)20-13-28-23-9-4-15(16-11-21(26)25(32)22(27)12-16)10-19(23)24(20)29-17-5-7-18(8-6-17)30(2)3/h4,9-13,17-18,32H,5-8H2,1-3H3,(H,28,29).
What are the key properties of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone?
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone has a molecular weight of 455.96 g/mol, XLogP of 5.89, 5 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)cyclohexyl]amino]quinolin-3-yl]ethanone is sourced from PubChem (CID 66715787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).