3-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]quinazolin-4-one

C46H31F4N8O2+ — CID 123839289

IUPAC3-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]quinazolin-4-one
SMILESCn1cc2cc(-c3cc(F)c(Cn4cnc5cc(-n6c7cccc(-c8cc(F)c(Cn9cnc%10ccccc%10c9=O)c(F)c8)c7c[n+]6C)ccc5c4=O)c(F)c3)ccc2n1
InChIInChI=1S/C46H31F4N8O2/c1-54-20-29-14-26(10-13-41(29)53-54)27-15-37(47)35(38(48)16-27)22-57-25-52-43-19-30(11-12-33(43)46(57)60)58-44-9-5-7-31(34(44)21-55(58)2)28-17-39(49)36(40(50)18-28)23-56-24-51-42-8-4-3-6-32(42)45(56)59/h3-21,24-25H,22-23H2,1-2H3/q+1
InChIKeyDEIOWJKWOFKAFM-UHFFFAOYSA-N
MW803.80 g/mol
LogP7.75
Rot. Bonds7

About 3-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]quinazolin-4-one

3-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]quinazolin-4-one (PubChem CID 123839289) has the molecular formula C46H31F4N8O2+ and a molecular weight of 803.80 g/mol. Its IUPAC name is 3-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]quinazolin-4-one
PubChem CID123839289
Molecular FormulaC46H31F4N8O2+
Molecular Weight803.80 g/mol
Exact Mass803.25
IUPAC Name3-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]quinazolin-4-one
SMILESCn1cc2cc(-c3cc(F)c(Cn4cnc5cc(-n6c7cccc(-c8cc(F)c(Cn9cnc%10ccccc%10c9=O)c(F)c8)c7c[n+]6C)ccc5c4=O)c(F)c3)ccc2n1
InChIInChI=1S/C46H31F4N8O2/c1-54-20-29-14-26(10-13-41(29)53-54)27-15-37(47)35(38(48)16-27)22-57-25-52-43-19-30(11-12-33(43)46(57)60)58-44-9-5-7-31(34(44)21-55(58)2)28-17-39(49)36(40(50)18-28)23-56-24-51-42-8-4-3-6-32(42)45(56)59/h3-21,24-25H,22-23H2,1-2H3/q+1
InChIKeyDEIOWJKWOFKAFM-UHFFFAOYSA-N
XLogP7.75
TPSA96.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.80
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[7-Methyl-3-(1-methylindazol-5-yl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
CID 122192955
2-[[4-amino-3-(1H-indol-4-yl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 53348184
3-[[2,6-Difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]quinazolin-4-one
CID 117680178
US9567339, Example A.10.2
CID 86762964
US9567339, Example A.14.1
CID 117773863
US11787780, Example 193
CID 166917348
2-[2-[7-methyl-3-(1-(111C)methylindazol-5-yl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
CID 122192958
US9567339, Example A.10.1
CID 86762883
US11787780, Example 326
CID 166916298
US12473304, Example 346
CID 156829379
US12473304, Example 376
CID 156829763
US20250115583, Example 128
CID 168960759

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]quinazolin-4-one?
The IUPAC name of 3-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]quinazolin-4-one (CID 123839289) is 3-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]quinazolin-4-one?
The canonical SMILES for 3-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]quinazolin-4-one is Cn1cc2cc(-c3cc(F)c(Cn4cnc5cc(-n6c7cccc(-c8cc(F)c(Cn9cnc%10ccccc%10c9=O)c(F)c8)c7c[n+]6C)ccc5c4=O)c(F)c3)ccc2n1.
What is the InChIKey of 3-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]quinazolin-4-one?
The InChIKey is DEIOWJKWOFKAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31F4N8O2/c1-54-20-29-14-26(10-13-41(29)53-54)27-15-37(47)35(38(48)16-27)22-57-25-52-43-19-30(11-12-33(43)46(57)60)58-44-9-5-7-31(34(44)21-55(58)2)28-17-39(49)36(40(50)18-28)23-56-24-51-42-8-4-3-6-32(42)45(56)59/h3-21,24-25H,22-23H2,1-2H3/q+1.
What are the key properties of 3-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]quinazolin-4-one?
3-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]quinazolin-4-one has a molecular weight of 803.80 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7-[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-methylindazol-2-ium-1-yl]quinazolin-4-one is sourced from PubChem (CID 123839289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).