7-[2-chloro-6-[2-[[4-[7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-2,4-dioxo-1H-quinazolin-3-yl]isoquinolin-2-ium-2-yl]methyl]-6-methyl-4-pyridinyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

C58H36Cl2FN8O4+ — CID 170773800

IUPAC7-[2-chloro-6-[2-[[4-[7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-2,4-dioxo-1H-quinazolin-3-yl]isoquinolin-2-ium-2-yl]methyl]-6-methyl-4-pyridinyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESCc1cc(-c2cccc(Cl)c2-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)cc(C[n+]2cc(-n3c(=O)[nH]c4cc(-c5c(Cl)cccc5-c5cncc(F)c5)ccc4c3=O)c3ccccc3c2)n1
InChIInChI=1S/C58H35Cl2FN8O4/c1-32-20-37(43-12-6-14-47(59)53(43)33-16-18-45-49(23-33)65-57(72)68(55(45)70)51-28-63-25-35-8-2-4-10-41(35)51)22-40(64-32)30-67-29-36-9-3-5-11-42(36)52(31-67)69-56(71)46-19-17-34(24-50(46)66-58(69)73)54-44(13-7-15-48(54)60)38-21-39(61)27-62-26-38/h2-29,31H,30H2,1H3,(H-,65,66,70,71,72,73)/p+1
InChIKeyDHEVHASDEOPRKJ-UHFFFAOYSA-O
MW998.88 g/mol
LogP10.92
Rot. Bonds8

About 7-[2-chloro-6-[2-[[4-[7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-2,4-dioxo-1H-quinazolin-3-yl]isoquinolin-2-ium-2-yl]methyl]-6-methyl-4-pyridinyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

7-[2-chloro-6-[2-[[4-[7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-2,4-dioxo-1H-quinazolin-3-yl]isoquinolin-2-ium-2-yl]methyl]-6-methyl-4-pyridinyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (PubChem CID 170773800) has the molecular formula C58H36Cl2FN8O4+ and a molecular weight of 998.88 g/mol. Its IUPAC name is 7-[2-chloro-6-[2-[[4-[7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-2,4-dioxo-1H-quinazolin-3-yl]isoquinolin-2-ium-2-yl]methyl]-6-methyl-4-pyridinyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-6-[2-[[4-[7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-2,4-dioxo-1H-quinazolin-3-yl]isoquinolin-2-ium-2-yl]methyl]-6-methyl-4-pyridinyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
PubChem CID170773800
Molecular FormulaC58H36Cl2FN8O4+
Molecular Weight998.88 g/mol
Exact Mass997.22
IUPAC Name7-[2-chloro-6-[2-[[4-[7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-2,4-dioxo-1H-quinazolin-3-yl]isoquinolin-2-ium-2-yl]methyl]-6-methyl-4-pyridinyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESCc1cc(-c2cccc(Cl)c2-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)cc(C[n+]2cc(-n3c(=O)[nH]c4cc(-c5c(Cl)cccc5-c5cncc(F)c5)ccc4c3=O)c3ccccc3c2)n1
InChIInChI=1S/C58H35Cl2FN8O4/c1-32-20-37(43-12-6-14-47(59)53(43)33-16-18-45-49(23-33)65-57(72)68(55(45)70)51-28-63-25-35-8-2-4-10-41(35)51)22-40(64-32)30-67-29-36-9-3-5-11-42(36)52(31-67)69-56(71)46-19-17-34(24-50(46)66-58(69)73)54-44(13-7-15-48(54)60)38-21-39(61)27-62-26-38/h2-29,31H,30H2,1H3,(H-,65,66,70,71,72,73)/p+1
InChIKeyDHEVHASDEOPRKJ-UHFFFAOYSA-O
XLogP10.92
TPSA152.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.88
LogP ≤ 510.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-[2-chloro-6-[2-[[4-[7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-2,4-dioxo-1H-quinazolin-3-yl]isoquinolin-2-ium-2-yl]methyl]-6-methyl-4-pyridinyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-6-[2-[[4-[7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-2,4-dioxo-1H-quinazolin-3-yl]isoquinolin-2-ium-2-yl]methyl]-6-methyl-4-pyridinyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-6-[2-[[4-[7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-2,4-dioxo-1H-quinazolin-3-yl]isoquinolin-2-ium-2-yl]methyl]-6-methyl-4-pyridinyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (CID 170773800) is 7-[2-chloro-6-[2-[[4-[7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-2,4-dioxo-1H-quinazolin-3-yl]isoquinolin-2-ium-2-yl]methyl]-6-methyl-4-pyridinyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[2-chloro-6-[2-[[4-[7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-2,4-dioxo-1H-quinazolin-3-yl]isoquinolin-2-ium-2-yl]methyl]-6-methyl-4-pyridinyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-6-[2-[[4-[7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-2,4-dioxo-1H-quinazolin-3-yl]isoquinolin-2-ium-2-yl]methyl]-6-methyl-4-pyridinyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is Cc1cc(-c2cccc(Cl)c2-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)cc(C[n+]2cc(-n3c(=O)[nH]c4cc(-c5c(Cl)cccc5-c5cncc(F)c5)ccc4c3=O)c3ccccc3c2)n1.
What is the InChIKey of 7-[2-chloro-6-[2-[[4-[7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-2,4-dioxo-1H-quinazolin-3-yl]isoquinolin-2-ium-2-yl]methyl]-6-methyl-4-pyridinyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The InChIKey is DHEVHASDEOPRKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H35Cl2FN8O4/c1-32-20-37(43-12-6-14-47(59)53(43)33-16-18-45-49(23-33)65-57(72)68(55(45)70)51-28-63-25-35-8-2-4-10-41(35)51)22-40(64-32)30-67-29-36-9-3-5-11-42(36)52(31-67)69-56(71)46-19-17-34(24-50(46)66-58(69)73)54-44(13-7-15-48(54)60)38-21-39(61)27-62-26-38/h2-29,31H,30H2,1H3,(H-,65,66,70,71,72,73)/p+1.
What are the key properties of 7-[2-chloro-6-[2-[[4-[7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-2,4-dioxo-1H-quinazolin-3-yl]isoquinolin-2-ium-2-yl]methyl]-6-methyl-4-pyridinyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
7-[2-chloro-6-[2-[[4-[7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-2,4-dioxo-1H-quinazolin-3-yl]isoquinolin-2-ium-2-yl]methyl]-6-methyl-4-pyridinyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione has a molecular weight of 998.88 g/mol, XLogP of 10.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-[2-[[4-[7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-2,4-dioxo-1H-quinazolin-3-yl]isoquinolin-2-ium-2-yl]methyl]-6-methyl-4-pyridinyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 170773800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).