[4-(1-benzofuran-2-yl)-8-chloroisoquinolin-6-yl]methanol;(4-bromo-8-chloroisoquinolin-6-yl)methanol

C28H19BrCl2N2O3 — CID 157096320

IUPAC[4-(1-benzofuran-2-yl)-8-chloroisoquinolin-6-yl]methanol;(4-bromo-8-chloroisoquinolin-6-yl)methanol
SMILESOCc1cc(Cl)c2cncc(-c3cc4ccccc4o3)c2c1.OCc1cc(Cl)c2cncc(Br)c2c1
InChIInChI=1S/C18H12ClNO2.C10H7BrClNO/c19-16-6-11(10-21)5-13-14(16)8-20-9-15(13)18-7-12-3-1-2-4-17(12)22-18;11-9-4-13-3-8-7(9)1-6(5-14)2-10(8)12/h1-9,21H,10H2;1-4,14H,5H2
InChIKeyAFGDVIRCEMPWRG-UHFFFAOYSA-N
MW582.28 g/mol
LogP7.94
Rot. Bonds3

About [4-(1-benzofuran-2-yl)-8-chloroisoquinolin-6-yl]methanol;(4-bromo-8-chloroisoquinolin-6-yl)methanol

[4-(1-benzofuran-2-yl)-8-chloroisoquinolin-6-yl]methanol;(4-bromo-8-chloroisoquinolin-6-yl)methanol (PubChem CID 157096320) has the molecular formula C28H19BrCl2N2O3 and a molecular weight of 582.28 g/mol. Its IUPAC name is [4-(1-benzofuran-2-yl)-8-chloroisoquinolin-6-yl]methanol;(4-bromo-8-chloroisoquinolin-6-yl)methanol.

Molecular Properties

Compound Name[4-(1-benzofuran-2-yl)-8-chloroisoquinolin-6-yl]methanol;(4-bromo-8-chloroisoquinolin-6-yl)methanol
PubChem CID157096320
Molecular FormulaC28H19BrCl2N2O3
Molecular Weight582.28 g/mol
Exact Mass580.00
IUPAC Name[4-(1-benzofuran-2-yl)-8-chloroisoquinolin-6-yl]methanol;(4-bromo-8-chloroisoquinolin-6-yl)methanol
SMILESOCc1cc(Cl)c2cncc(-c3cc4ccccc4o3)c2c1.OCc1cc(Cl)c2cncc(Br)c2c1
InChIInChI=1S/C18H12ClNO2.C10H7BrClNO/c19-16-6-11(10-21)5-13-14(16)8-20-9-15(13)18-7-12-3-1-2-4-17(12)22-18;11-9-4-13-3-8-7(9)1-6(5-14)2-10(8)12/h1-9,21H,10H2;1-4,14H,5H2
InChIKeyAFGDVIRCEMPWRG-UHFFFAOYSA-N
XLogP7.94
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.28
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(1-benzofuran-2-yl)-8-chloroisoquinolin-6-yl]methanol;(4-bromo-8-chloroisoquinolin-6-yl)methanol with MolForge

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Related Compounds

[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]methanol
CID 122457505
2-[4-(1-benzofuran-2-yl)-2,5-dichlorophenyl]-1-benzofuran
CID 67296045
[4-(1-benzofuran-2-yl)-7-methoxyisoquinolin-6-yl]methanol
CID 122457435
4-(1-benzofuran-2-yl)-5-bromobenzene-1,2-diol
CID 118731476
4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane
CID 145136231
2-(2-bromophenyl)-1-benzofuran
CID 14669096
4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline
CID 122457812
4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methylamino]pyridin-3-ol
CID 122495273
1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate
CID 157344527
4-(1-benzofuran-2-yl)-5-bromo-2-chloropyrimidine
CID 169089879
1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine
CID 122457656
N'-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]ethane-1,2-diamine
CID 122457476

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzofuran-2-yl)-8-chloroisoquinolin-6-yl]methanol;(4-bromo-8-chloroisoquinolin-6-yl)methanol?
The IUPAC name of [4-(1-benzofuran-2-yl)-8-chloroisoquinolin-6-yl]methanol;(4-bromo-8-chloroisoquinolin-6-yl)methanol (CID 157096320) is [4-(1-benzofuran-2-yl)-8-chloroisoquinolin-6-yl]methanol;(4-bromo-8-chloroisoquinolin-6-yl)methanol.
What is the SMILES notation for [4-(1-benzofuran-2-yl)-8-chloroisoquinolin-6-yl]methanol;(4-bromo-8-chloroisoquinolin-6-yl)methanol?
The canonical SMILES for [4-(1-benzofuran-2-yl)-8-chloroisoquinolin-6-yl]methanol;(4-bromo-8-chloroisoquinolin-6-yl)methanol is OCc1cc(Cl)c2cncc(-c3cc4ccccc4o3)c2c1.OCc1cc(Cl)c2cncc(Br)c2c1.
What is the InChIKey of [4-(1-benzofuran-2-yl)-8-chloroisoquinolin-6-yl]methanol;(4-bromo-8-chloroisoquinolin-6-yl)methanol?
The InChIKey is AFGDVIRCEMPWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO2.C10H7BrClNO/c19-16-6-11(10-21)5-13-14(16)8-20-9-15(13)18-7-12-3-1-2-4-17(12)22-18;11-9-4-13-3-8-7(9)1-6(5-14)2-10(8)12/h1-9,21H,10H2;1-4,14H,5H2.
What are the key properties of [4-(1-benzofuran-2-yl)-8-chloroisoquinolin-6-yl]methanol;(4-bromo-8-chloroisoquinolin-6-yl)methanol?
[4-(1-benzofuran-2-yl)-8-chloroisoquinolin-6-yl]methanol;(4-bromo-8-chloroisoquinolin-6-yl)methanol has a molecular weight of 582.28 g/mol, XLogP of 7.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzofuran-2-yl)-8-chloroisoquinolin-6-yl]methanol;(4-bromo-8-chloroisoquinolin-6-yl)methanol is sourced from PubChem (CID 157096320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).