3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinolin-4-one

C38H33F2N5O8S — CID 158271837

IUPAC3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinolin-4-one
SMILESCOc1cc2ncnc(Oc3ccc(CC(=O)c4c5n(c6cc(N7CCN(Cc8oc(=O)oc8C)CC7)c(F)cc6c4=O)C(C)S5)cc3F)c2cc1OC
InChIInChI=1S/C38H33F2N5O8S/c1-19-33(53-38(48)51-19)17-43-7-9-44(10-8-43)28-16-27-23(13-24(28)39)35(47)34(37-45(27)20(2)54-37)29(46)12-21-5-6-30(25(40)11-21)52-36-22-14-31(49-3)32(50-4)15-26(22)41-18-42-36/h5-6,11,13-16,18,20H,7-10,12,17H2,1-4H3
InChIKeyGJDAKRBMYNFZKA-UHFFFAOYSA-N
MW757.77 g/mol
LogP6.26
Rot. Bonds10

About 3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinolin-4-one

3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinolin-4-one (PubChem CID 158271837) has the molecular formula C38H33F2N5O8S and a molecular weight of 757.77 g/mol. Its IUPAC name is 3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinolin-4-one.

Molecular Properties

Compound Name3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinolin-4-one
PubChem CID158271837
Molecular FormulaC38H33F2N5O8S
Molecular Weight757.77 g/mol
Exact Mass757.20
IUPAC Name3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinolin-4-one
SMILESCOc1cc2ncnc(Oc3ccc(CC(=O)c4c5n(c6cc(N7CCN(Cc8oc(=O)oc8C)CC7)c(F)cc6c4=O)C(C)S5)cc3F)c2cc1OC
InChIInChI=1S/C38H33F2N5O8S/c1-19-33(53-38(48)51-19)17-43-7-9-44(10-8-43)28-16-27-23(13-24(28)39)35(47)34(37-45(27)20(2)54-37)29(46)12-21-5-6-30(25(40)11-21)52-36-22-14-31(49-3)32(50-4)15-26(22)41-18-42-36/h5-6,11,13-16,18,20H,7-10,12,17H2,1-4H3
InChIKeyGJDAKRBMYNFZKA-UHFFFAOYSA-N
XLogP6.26
TPSA142.37 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.77
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinolin-4-one with MolForge

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Related Compounds

3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-ethyl-1,2-dimethylquinolin-4-one
CID 159567255
6,8-difluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 14721213
3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(2-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one
CID 159265292
ethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 14421160
7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1,8-naphthyridin-4-one
CID 158468661
6-fluoro-8-methoxy-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1-phenyl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 14721220
ethyl 6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10249018
6-fluoro-1-methyl-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 126509340
2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluorophenyl]acetic acid
CID 66907480
3-[3-[4-(3-carboxy-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]-2-hydroxypropyl]-N-hydroxy-2-methylimidazol-4-amine oxide
CID 163594850
4-[[4-(3-acetyl-6-fluoro-1-methyl-4-methylidene-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]methyl]-5-methyl-1,3-dioxol-2-one
CID 123613409
7-[4-[2-[1-chloro-3-[5-(hydroxyamino)-2-methylimidazol-1-yl]propan-2-yl]oxy-2-oxoethyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 118288286

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinolin-4-one?
The IUPAC name of 3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinolin-4-one (CID 158271837) is 3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinolin-4-one.
What is the SMILES notation for 3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinolin-4-one?
The canonical SMILES for 3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinolin-4-one is COc1cc2ncnc(Oc3ccc(CC(=O)c4c5n(c6cc(N7CCN(Cc8oc(=O)oc8C)CC7)c(F)cc6c4=O)C(C)S5)cc3F)c2cc1OC.
What is the InChIKey of 3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinolin-4-one?
The InChIKey is GJDAKRBMYNFZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F2N5O8S/c1-19-33(53-38(48)51-19)17-43-7-9-44(10-8-43)28-16-27-23(13-24(28)39)35(47)34(37-45(27)20(2)54-37)29(46)12-21-5-6-30(25(40)11-21)52-36-22-14-31(49-3)32(50-4)15-26(22)41-18-42-36/h5-6,11,13-16,18,20H,7-10,12,17H2,1-4H3.
What are the key properties of 3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinolin-4-one?
3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinolin-4-one has a molecular weight of 757.77 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinolin-4-one is sourced from PubChem (CID 158271837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).