ethyl 2-(2-aminocyclohexyl)-3-(2-chloro-4-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C24H26ClFN2O3 — CID 59478226

IUPACethyl 2-(2-aminocyclohexyl)-3-(2-chloro-4-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N(C2CCCCC2N)C1c1ccc(F)cc1Cl
InChIInChI=1S/C24H26ClFN2O3/c1-2-31-24(30)21-15-7-3-4-8-16(15)23(29)28(20-10-6-5-9-19(20)27)22(21)17-12-11-14(26)13-18(17)25/h3-4,7-8,11-13,19-22H,2,5-6,9-10,27H2,1H3
InChIKeyODQYIHSLTNHXNL-UHFFFAOYSA-N
MW444.93 g/mol
LogP4.59
Rot. Bonds4

About ethyl 2-(2-aminocyclohexyl)-3-(2-chloro-4-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

ethyl 2-(2-aminocyclohexyl)-3-(2-chloro-4-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 59478226) has the molecular formula C24H26ClFN2O3 and a molecular weight of 444.93 g/mol. Its IUPAC name is ethyl 2-(2-aminocyclohexyl)-3-(2-chloro-4-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-aminocyclohexyl)-3-(2-chloro-4-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID59478226
Molecular FormulaC24H26ClFN2O3
Molecular Weight444.93 g/mol
Exact Mass444.16
IUPAC Nameethyl 2-(2-aminocyclohexyl)-3-(2-chloro-4-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N(C2CCCCC2N)C1c1ccc(F)cc1Cl
InChIInChI=1S/C24H26ClFN2O3/c1-2-31-24(30)21-15-7-3-4-8-16(15)23(29)28(20-10-6-5-9-19(20)27)22(21)17-12-11-14(26)13-18(17)25/h3-4,7-8,11-13,19-22H,2,5-6,9-10,27H2,1H3
InChIKeyODQYIHSLTNHXNL-UHFFFAOYSA-N
XLogP4.59
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478569
ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate
CID 59478341
2-(2-aminocyclohexyl)-3-(2,4-dichlorophenyl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478479
ethyl (3R,4R)-3-(3-chloro-4-pyridinyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 25115989
(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 137390280
3-[[[(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-fluorobenzoic acid;methanesulfinate
CID 162255350
(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2-chloro-4-methylphenyl)-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 163614714
ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
CID 59478596
(3R,4R)-3-(2,4-dichlorophenyl)-N-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118588101
(3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 137389819
(3R,4R)-3-(2,4-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethoxy)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59479117
(3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 7062147

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminocyclohexyl)-3-(2-chloro-4-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 2-(2-aminocyclohexyl)-3-(2-chloro-4-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 59478226) is ethyl 2-(2-aminocyclohexyl)-3-(2-chloro-4-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-aminocyclohexyl)-3-(2-chloro-4-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 2-(2-aminocyclohexyl)-3-(2-chloro-4-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)C1c2ccccc2C(=O)N(C2CCCCC2N)C1c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 2-(2-aminocyclohexyl)-3-(2-chloro-4-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is ODQYIHSLTNHXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O3/c1-2-31-24(30)21-15-7-3-4-8-16(15)23(29)28(20-10-6-5-9-19(20)27)22(21)17-12-11-14(26)13-18(17)25/h3-4,7-8,11-13,19-22H,2,5-6,9-10,27H2,1H3.
What are the key properties of ethyl 2-(2-aminocyclohexyl)-3-(2-chloro-4-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
ethyl 2-(2-aminocyclohexyl)-3-(2-chloro-4-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 444.93 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminocyclohexyl)-3-(2-chloro-4-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 59478226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).