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

C27H31ClFN3O2 — CID 66715365

IUPAC1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one
SMILESCC(=O)Cc1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(CN(C)C)CC1
InChIInChI=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)
InChIKeyHCLUNBGWHDHBGZ-UHFFFAOYSA-N
MW484.02 g/mol
LogP6.06
Rot. Bonds7

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 Name1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one
PubChem CID66715365
Molecular FormulaC27H31ClFN3O2
Molecular Weight484.02 g/mol
Exact Mass483.21
IUPAC Name1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one
SMILESCC(=O)Cc1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(CN(C)C)CC1
InChIInChI=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)
InChIKeyHCLUNBGWHDHBGZ-UHFFFAOYSA-N
XLogP6.06
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 ≤ 56.06
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]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).