1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(2-cyclohexylethyl)cyclohexyl]amino]-7-fluoroquinolin-3-yl]ethanone

C32H37ClF2N2O2 — CID 123564499

IUPAC1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(2-cyclohexylethyl)cyclohexyl]amino]-7-fluoroquinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2cc(F)c(-c3cc(F)c(CO)c(Cl)c3)cc2c1NC1CCC(CCC2CCCCC2)CC1
InChIInChI=1S/C32H37ClF2N2O2/c1-19(39)26-17-36-31-16-30(35)24(22-13-28(33)27(18-38)29(34)14-22)15-25(31)32(26)37-23-11-9-21(10-12-23)8-7-20-5-3-2-4-6-20/h13-17,20-21,23,38H,2-12,18H2,1H3,(H,36,37)
InChIKeyBNEJKHJACQBKHW-UHFFFAOYSA-N
MW555.11 g/mol
LogP8.86
Rot. Bonds8

About 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(2-cyclohexylethyl)cyclohexyl]amino]-7-fluoroquinolin-3-yl]ethanone

1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(2-cyclohexylethyl)cyclohexyl]amino]-7-fluoroquinolin-3-yl]ethanone (PubChem CID 123564499) has the molecular formula C32H37ClF2N2O2 and a molecular weight of 555.11 g/mol. Its IUPAC name is 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(2-cyclohexylethyl)cyclohexyl]amino]-7-fluoroquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(2-cyclohexylethyl)cyclohexyl]amino]-7-fluoroquinolin-3-yl]ethanone
PubChem CID123564499
Molecular FormulaC32H37ClF2N2O2
Molecular Weight555.11 g/mol
Exact Mass554.25
IUPAC Name1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(2-cyclohexylethyl)cyclohexyl]amino]-7-fluoroquinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2cc(F)c(-c3cc(F)c(CO)c(Cl)c3)cc2c1NC1CCC(CCC2CCCCC2)CC1
InChIInChI=1S/C32H37ClF2N2O2/c1-19(39)26-17-36-31-16-30(35)24(22-13-28(33)27(18-38)29(34)14-22)15-25(31)32(26)37-23-11-9-21(10-12-23)8-7-20-5-3-2-4-6-20/h13-17,20-21,23,38H,2-12,18H2,1H3,(H,36,37)
InChIKeyBNEJKHJACQBKHW-UHFFFAOYSA-N
XLogP8.86
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.11
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(2-cyclohexylethyl)cyclohexyl]amino]-7-fluoroquinolin-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(2-cyclohexylethyl)cyclohexyl]amino]-7-fluoroquinolin-3-yl]ethanone?
The IUPAC name of 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(2-cyclohexylethyl)cyclohexyl]amino]-7-fluoroquinolin-3-yl]ethanone (CID 123564499) is 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(2-cyclohexylethyl)cyclohexyl]amino]-7-fluoroquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(2-cyclohexylethyl)cyclohexyl]amino]-7-fluoroquinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(2-cyclohexylethyl)cyclohexyl]amino]-7-fluoroquinolin-3-yl]ethanone is CC(=O)c1cnc2cc(F)c(-c3cc(F)c(CO)c(Cl)c3)cc2c1NC1CCC(CCC2CCCCC2)CC1.
What is the InChIKey of 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(2-cyclohexylethyl)cyclohexyl]amino]-7-fluoroquinolin-3-yl]ethanone?
The InChIKey is BNEJKHJACQBKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClF2N2O2/c1-19(39)26-17-36-31-16-30(35)24(22-13-28(33)27(18-38)29(34)14-22)15-25(31)32(26)37-23-11-9-21(10-12-23)8-7-20-5-3-2-4-6-20/h13-17,20-21,23,38H,2-12,18H2,1H3,(H,36,37).
What are the key properties of 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(2-cyclohexylethyl)cyclohexyl]amino]-7-fluoroquinolin-3-yl]ethanone?
1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(2-cyclohexylethyl)cyclohexyl]amino]-7-fluoroquinolin-3-yl]ethanone has a molecular weight of 555.11 g/mol, XLogP of 8.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(2-cyclohexylethyl)cyclohexyl]amino]-7-fluoroquinolin-3-yl]ethanone is sourced from PubChem (CID 123564499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).