5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline

C109H123ClF6N8O2 — CID 162242207

IUPAC5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline
SMILESCC(C)(C)c1cccc2cncc(C(F)(F)F)c12.CC(C)(C)c1cccc2cncc(C(F)F)c12.CC(C)(C)c1cccc2cncc(Cl)c12.CC(C)(C)c1cccc2cncc(F)c12.CC(C)(C)c1cccc2cnccc12.COc1cncc2cccc(C(C)(C)C)c12.Cc1c[nH]c(=O)c2cccc(C(C)(C)C)c12.Cc1cncc2cccc(C(C)(C)C)c12
InChIInChI=1S/C14H14F3N.C14H15F2N.2C14H17NO.C14H17N.C13H14ClN.C13H14FN.C13H15N/c1-13(2,3)10-6-4-5-9-7-18-8-11(12(9)10)14(15,16)17;1-14(2,3)11-6-4-5-9-7-17-8-10(12(9)11)13(15)16;1-14(2,3)11-7-5-6-10-8-15-9-12(16-4)13(10)11;1-9-8-15-13(16)10-6-5-7-11(12(9)10)14(2,3)4;1-10-8-15-9-11-6-5-7-12(13(10)11)14(2,3)4;2*1-13(2,3)10-6-4-5-9-7-15-8-11(14)12(9)10;1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12/h4-8H,1-3H3;4-8,13H,1-3H3;5-9H,1-4H3;5-8H,1-4H3,(H,15,16);5-9H,1-4H3;2*4-8H,1-3H3;4-9H,1-3H3
InChIKeyZWVUBIRPJJMGRP-UHFFFAOYSA-N
MW1726.68 g/mol
LogP30.93
Rot. Bonds2

About 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline

5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline (PubChem CID 162242207) has the molecular formula C109H123ClF6N8O2 and a molecular weight of 1726.68 g/mol. Its IUPAC name is 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline
PubChem CID162242207
Molecular FormulaC109H123ClF6N8O2
Molecular Weight1726.68 g/mol
Exact Mass1724.94
IUPAC Name5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline
SMILESCC(C)(C)c1cccc2cncc(C(F)(F)F)c12.CC(C)(C)c1cccc2cncc(C(F)F)c12.CC(C)(C)c1cccc2cncc(Cl)c12.CC(C)(C)c1cccc2cncc(F)c12.CC(C)(C)c1cccc2cnccc12.COc1cncc2cccc(C(C)(C)C)c12.Cc1c[nH]c(=O)c2cccc(C(C)(C)C)c12.Cc1cncc2cccc(C(C)(C)C)c12
InChIInChI=1S/C14H14F3N.C14H15F2N.2C14H17NO.C14H17N.C13H14ClN.C13H14FN.C13H15N/c1-13(2,3)10-6-4-5-9-7-18-8-11(12(9)10)14(15,16)17;1-14(2,3)11-6-4-5-9-7-17-8-10(12(9)11)13(15)16;1-14(2,3)11-7-5-6-10-8-15-9-12(16-4)13(10)11;1-9-8-15-13(16)10-6-5-7-11(12(9)10)14(2,3)4;1-10-8-15-9-11-6-5-7-12(13(10)11)14(2,3)4;2*1-13(2,3)10-6-4-5-9-7-15-8-11(14)12(9)10;1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12/h4-8H,1-3H3;4-8,13H,1-3H3;5-9H,1-4H3;5-8H,1-4H3,(H,15,16);5-9H,1-4H3;2*4-8H,1-3H3;4-9H,1-3H3
InChIKeyZWVUBIRPJJMGRP-UHFFFAOYSA-N
XLogP30.93
TPSA132.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001726.68
LogP ≤ 530.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline with MolForge

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Related Compounds

1-chloro-4-iodo-6-methoxyisoquinoline;1-chloro-6-methoxyisoquinoline;1-chloro-6-methoxy-4-(trifluoromethyl)isoquinoline;4-iodo-6-methoxy-2H-isoquinolin-1-one;6-methoxy-2H-isoquinolin-1-one
CID 157587650
6-[(2-chloro-4-pyridinyl)oxymethyl]-N-[(1R)-1-cyclohexylethyl]pyridine-3-carboxamide;6-[(2-chloro-4-pyridinyl)oxymethyl]-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide;N-(1-cyclohexylethyl)-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide;N-[(1R)-1-cyclohexylethyl]-6-[(5-fluoro-3-pyridinyl)oxymethyl]pyridine-3-carboxamide;N-(3,3-difluorobutan-2-yl)-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide;6-[(3-fluorophenoxy)methyl]-N-[1-(oxan-2-yl)ethyl]pyridine-3-carboxamide
CID 158886903
5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;(5-tert-butylisoquinolin-4-yl)methanol;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline
CID 160880994
6-[(2-chloro-4-pyridinyl)oxymethyl]-N-[(1R)-1-cyclohexylethyl]pyridine-3-carboxamide;6-[(2-chloro-4-pyridinyl)oxymethyl]-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide;N-(1-cyclohexylethyl)-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide;N-[(1R)-1-cyclohexylethyl]-6-[(5-fluoro-3-pyridinyl)oxymethyl]pyridine-3-carboxamide;N-(3,3-difluorobutan-2-yl)-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide;6-[(3-fluorophenoxy)methyl]-N-[1-(oxan-2-yl)ethyl]pyridine-3-carboxamide;methane
CID 161427242
3-[[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]methyl]-2-methyl-N-propylbenzamide;3-[[4-[(3-methoxyphenyl)methyl]-2-pyridinyl]methyl]-2-methyl-N-propylbenzamide;2-methoxy-N-propyl-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]methyl]benzamide;2-methyl-3-[[4-[(4-methylphenyl)methyl]-2-pyridinyl]methyl]-N-propylbenzamide;2-methyl-3-[[4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]methyl]-N-propylbenzamide;2-methyl-3-[[4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]methyl]-N-propylbenzamide;2-methyl-N-propyl-3-[[4-[[2-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]methyl]benzamide
CID 164963467
(3R)-N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-(5-chloro-3-pyridinyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanamide;N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(5-fluoro-3-pyridinyl)propanamide;N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(5-methoxy-3-pyridinyl)propanamide;N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methoxy-3-pyridinyl)propanamide;N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(5-methyl-3-pyridinyl)propanamide;N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide
CID 167665247
1-chloro-4-methoxy-6-methylisoquinoline;bis(1-fluoro-4-methoxy-6-methylisoquinoline);4-methoxy-6-methyl-2H-isoquinolin-1-one;6-methyl-2H-isoquinolin-1-one;(E)-3-(3-methylphenyl)prop-2-enoic acid;(E)-3-(3-methylphenyl)prop-2-enoyl azide
CID 157108201
1-chloro-4-methoxy-6-methylisoquinoline;1-fluoro-4-methoxy-6-methylisoquinoline;4-methoxy-6-methyl-2H-isoquinolin-1-one;6-methyl-2H-isoquinolin-1-one;(E)-3-(3-methylphenyl)prop-2-enoic acid;(E)-3-(3-methylphenyl)prop-2-enoyl azide
CID 158058762
carbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methoxyisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium)
CID 158597419
1-chloro-7-fluoro-4-methoxyisoquinoline;bis(1,7-difluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide
CID 159304860
1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one
CID 159324429
1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxyisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one
CID 159695136

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline?
The IUPAC name of 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline (CID 162242207) is 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline?
The canonical SMILES for 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline is CC(C)(C)c1cccc2cncc(C(F)(F)F)c12.CC(C)(C)c1cccc2cncc(C(F)F)c12.CC(C)(C)c1cccc2cncc(Cl)c12.CC(C)(C)c1cccc2cncc(F)c12.CC(C)(C)c1cccc2cnccc12.COc1cncc2cccc(C(C)(C)C)c12.Cc1c[nH]c(=O)c2cccc(C(C)(C)C)c12.Cc1cncc2cccc(C(C)(C)C)c12.
What is the InChIKey of 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline?
The InChIKey is ZWVUBIRPJJMGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N.C14H15F2N.2C14H17NO.C14H17N.C13H14ClN.C13H14FN.C13H15N/c1-13(2,3)10-6-4-5-9-7-18-8-11(12(9)10)14(15,16)17;1-14(2,3)11-6-4-5-9-7-17-8-10(12(9)11)13(15)16;1-14(2,3)11-7-5-6-10-8-15-9-12(16-4)13(10)11;1-9-8-15-13(16)10-6-5-7-11(12(9)10)14(2,3)4;1-10-8-15-9-11-6-5-7-12(13(10)11)14(2,3)4;2*1-13(2,3)10-6-4-5-9-7-15-8-11(14)12(9)10;1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12/h4-8H,1-3H3;4-8,13H,1-3H3;5-9H,1-4H3;5-8H,1-4H3,(H,15,16);5-9H,1-4H3;2*4-8H,1-3H3;4-9H,1-3H3.
What are the key properties of 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline?
5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline has a molecular weight of 1726.68 g/mol, XLogP of 30.93, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 162242207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).