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

C28H33ClFN3O2 — CID 66716360

IUPAC1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(CN(C)C)CC1
InChIInChI=1S/C28H33ClFN3O2/c1-4-5-26(34)22-15-31-25-11-8-18(19-13-23(29)28(35)24(30)14-19)12-21(25)27(22)32-20-9-6-17(7-10-20)16-33(2)3/h8,11-15,17,20,35H,4-7,9-10,16H2,1-3H3,(H,31,32)
InChIKeyJCQSVURFNSTDFT-UHFFFAOYSA-N
MW498.04 g/mol
LogP6.91
Rot. Bonds8

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

1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]butan-1-one (PubChem CID 66716360) has the molecular formula C28H33ClFN3O2 and a molecular weight of 498.04 g/mol. Its IUPAC name is 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]butan-1-one
PubChem CID66716360
Molecular FormulaC28H33ClFN3O2
Molecular Weight498.04 g/mol
Exact Mass497.22
IUPAC Name1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(CN(C)C)CC1
InChIInChI=1S/C28H33ClFN3O2/c1-4-5-26(34)22-15-31-25-11-8-18(19-13-23(29)28(35)24(30)14-19)12-21(25)27(22)32-20-9-6-17(7-10-20)16-33(2)3/h8,11-15,17,20,35H,4-7,9-10,16H2,1-3H3,(H,31,32)
InChIKeyJCQSVURFNSTDFT-UHFFFAOYSA-N
XLogP6.91
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.04
LogP ≤ 56.91
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)methyl]cyclohexyl]amino]quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]butan-1-one (CID 66716360) is 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2ccc(-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]butan-1-one?
The InChIKey is JCQSVURFNSTDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN3O2/c1-4-5-26(34)22-15-31-25-11-8-18(19-13-23(29)28(35)24(30)14-19)12-21(25)27(22)32-20-9-6-17(7-10-20)16-33(2)3/h8,11-15,17,20,35H,4-7,9-10,16H2,1-3H3,(H,31,32).
What are the key properties of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]butan-1-one?
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]butan-1-one has a molecular weight of 498.04 g/mol, XLogP of 6.91, 8 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]butan-1-one is sourced from PubChem (CID 66716360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).