8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline

C67H43BrCl2FN7O — CID 123843464

IUPAC8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline
SMILESCOc1c(C)c(-c2nc(-c3nc(Br)c(-c4nc(Cl)c(Cl)c5c(-c6nccc7ccccc67)cccc45)c4ccccc34)cc3ccccc23)c2c(c1Cc1ccc3ccccc3n1)C(c1ccc3ccccc3n1)C(F)=CN2C
InChIInChI=1S/C67H43BrCl2FN7O/c1-36-54(64-56(48(65(36)79-3)34-41-29-27-38-16-6-12-25-50(38)73-41)58(49(71)35-78(64)2)52-30-28-39-17-7-13-26-51(39)74-52)62-43-20-9-5-18-40(43)33-53(75-62)61-45-22-11-10-21-44(45)57(66(68)76-61)63-47-24-14-23-46(55(47)59(69)67(70)77-63)60-42-19-8-4-15-37(42)31-32-72-60/h4-33,35,58H,34H2,1-3H3
InChIKeyPIXJXSVYXFJYJG-UHFFFAOYSA-N
MW1131.94 g/mol
LogP18.01
Rot. Bonds8

About 8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline

8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline (PubChem CID 123843464) has the molecular formula C67H43BrCl2FN7O and a molecular weight of 1131.94 g/mol. Its IUPAC name is 8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline.

Molecular Properties

Compound Name8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline
PubChem CID123843464
Molecular FormulaC67H43BrCl2FN7O
Molecular Weight1131.94 g/mol
Exact Mass1129.21
IUPAC Name8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline
SMILESCOc1c(C)c(-c2nc(-c3nc(Br)c(-c4nc(Cl)c(Cl)c5c(-c6nccc7ccccc67)cccc45)c4ccccc34)cc3ccccc23)c2c(c1Cc1ccc3ccccc3n1)C(c1ccc3ccccc3n1)C(F)=CN2C
InChIInChI=1S/C67H43BrCl2FN7O/c1-36-54(64-56(48(65(36)79-3)34-41-29-27-38-16-6-12-25-50(38)73-41)58(49(71)35-78(64)2)52-30-28-39-17-7-13-26-51(39)74-52)62-43-20-9-5-18-40(43)33-53(75-62)61-45-22-11-10-21-44(45)57(66(68)76-61)63-47-24-14-23-46(55(47)59(69)67(70)77-63)60-42-19-8-4-15-37(42)31-32-72-60/h4-33,35,58H,34H2,1-3H3
InChIKeyPIXJXSVYXFJYJG-UHFFFAOYSA-N
XLogP18.01
TPSA89.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.94
LogP ≤ 518.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline with MolForge

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Launch Full Analysis

Related Compounds

8-[3-[3-Bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline
CID 123493868
2-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]-5,7-dimethylquinolin-8-ol;2-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]-5,7-dimethylquinolin-8-ol;2-[(E)-2-(2-chloro-3-pyridinyl)ethenyl]-5,7-dimethylquinolin-8-ol;5,7-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]quinolin-8-ol;5,7-dimethyl-2-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenyl]quinolin-8-ol;2-[(E)-2-(6-methoxy-3-pyridinyl)ethenyl]-5,7-dimethylquinolin-8-ol
CID 158920326
8-[4-(2-Bromophenyl)pentyl]quinoline;bis(8-[4-(2-chlorophenyl)pentyl]quinoline);8-[3-fluoro-4-(2-methylphenyl)pentyl]quinoline;8-[4-(2-methoxyphenyl)hexyl]quinoline;8-[3-methyl-4-(2-methylphenyl)pentyl]quinoline;tetrakis(8-[4-(2-methylphenyl)pentyl]quinoline)
CID 159612226
6-Bromo-4-chloroquinoline;4-chloro-6-ethenylquinoline;4-chloro-6-methoxyquinoline;6-methoxy-4-pyridin-4-ylquinoline
CID 160522057
2,9-Dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline
CID 162088570

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline?
The IUPAC name of 8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline (CID 123843464) is 8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline.
What is the SMILES notation for 8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline?
The canonical SMILES for 8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline is COc1c(C)c(-c2nc(-c3nc(Br)c(-c4nc(Cl)c(Cl)c5c(-c6nccc7ccccc67)cccc45)c4ccccc34)cc3ccccc23)c2c(c1Cc1ccc3ccccc3n1)C(c1ccc3ccccc3n1)C(F)=CN2C.
What is the InChIKey of 8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline?
The InChIKey is PIXJXSVYXFJYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H43BrCl2FN7O/c1-36-54(64-56(48(65(36)79-3)34-41-29-27-38-16-6-12-25-50(38)73-41)58(49(71)35-78(64)2)52-30-28-39-17-7-13-26-51(39)74-52)62-43-20-9-5-18-40(43)33-53(75-62)61-45-22-11-10-21-44(45)57(66(68)76-61)63-47-24-14-23-46(55(47)59(69)67(70)77-63)60-42-19-8-4-15-37(42)31-32-72-60/h4-33,35,58H,34H2,1-3H3.
What are the key properties of 8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline?
8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline has a molecular weight of 1131.94 g/mol, XLogP of 18.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline is sourced from PubChem (CID 123843464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).