5-chloro-7-fluoro-6-hydroxy-2-[[4-[1-(methylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one

C18H24ClFN2O2 — CID 157433711

IUPAC5-chloro-7-fluoro-6-hydroxy-2-[[4-[1-(methylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one
SMILESCNC(C)C1CCC(CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1
InChIInChI=1S/C18H24ClFN2O2/c1-10(21-2)12-5-3-11(4-6-12)8-22-9-13-7-14(19)17(23)16(20)15(13)18(22)24/h7,10-12,21,23H,3-6,8-9H2,1-2H3
InChIKeyBQVQZKMRUQQRIW-UHFFFAOYSA-N
MW354.85 g/mol
LogP3.55
Rot. Bonds4

About 5-chloro-7-fluoro-6-hydroxy-2-[[4-[1-(methylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one

5-chloro-7-fluoro-6-hydroxy-2-[[4-[1-(methylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one (PubChem CID 157433711) has the molecular formula C18H24ClFN2O2 and a molecular weight of 354.85 g/mol. Its IUPAC name is 5-chloro-7-fluoro-6-hydroxy-2-[[4-[1-(methylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-chloro-7-fluoro-6-hydroxy-2-[[4-[1-(methylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one
PubChem CID157433711
Molecular FormulaC18H24ClFN2O2
Molecular Weight354.85 g/mol
Exact Mass354.15
IUPAC Name5-chloro-7-fluoro-6-hydroxy-2-[[4-[1-(methylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one
SMILESCNC(C)C1CCC(CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1
InChIInChI=1S/C18H24ClFN2O2/c1-10(21-2)12-5-3-11(4-6-12)8-22-9-13-7-14(19)17(23)16(20)15(13)18(22)24/h7,10-12,21,23H,3-6,8-9H2,1-2H3
InChIKeyBQVQZKMRUQQRIW-UHFFFAOYSA-N
XLogP3.55
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.85
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-chloro-7-fluoro-6-hydroxy-2-[[4-[1-(methylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

7-chloro-6-hydroxy-5-methyl-2,3-dihydro-1H-isoindol-1-one
CID 66545201
3-chloro-5-fluoro-4-hydroxy-N-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]benzamide
CID 164637041
2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide
CID 68771481
2-[2-(3,4-dichlorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide
CID 68772747
(5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
CID 71095969
(5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
CID 71096079
6-chloro-2-[[4-(4-fluorophenyl)-5-methylidene-2-oxoimidazolidin-4-yl]methyl]-5-hydroxy-3H-isoindol-1-one
CID 89344073
2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one
CID 118160961
1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid
CID 118160977
2-[[4-(2-aminopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
CID 118160980
2-((Trans-4-(1-aminoethyl)cyclohexyl)methyl)-7-fluoro-6-hydroxyisoindolin-1-one
CID 118160996
1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid
CID 118161000

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-fluoro-6-hydroxy-2-[[4-[1-(methylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5-chloro-7-fluoro-6-hydroxy-2-[[4-[1-(methylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one (CID 157433711) is 5-chloro-7-fluoro-6-hydroxy-2-[[4-[1-(methylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-chloro-7-fluoro-6-hydroxy-2-[[4-[1-(methylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-chloro-7-fluoro-6-hydroxy-2-[[4-[1-(methylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one is CNC(C)C1CCC(CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1.
What is the InChIKey of 5-chloro-7-fluoro-6-hydroxy-2-[[4-[1-(methylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one?
The InChIKey is BQVQZKMRUQQRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2O2/c1-10(21-2)12-5-3-11(4-6-12)8-22-9-13-7-14(19)17(23)16(20)15(13)18(22)24/h7,10-12,21,23H,3-6,8-9H2,1-2H3.
What are the key properties of 5-chloro-7-fluoro-6-hydroxy-2-[[4-[1-(methylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one?
5-chloro-7-fluoro-6-hydroxy-2-[[4-[1-(methylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one has a molecular weight of 354.85 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-fluoro-6-hydroxy-2-[[4-[1-(methylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 157433711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).