methyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate

C31H27F3N4O6 — CID 138516599

IUPACmethyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(=O)n(-c4ccc(OC(F)(F)F)c(NC(=O)C5(N6CCOCC6)CC5)c4)cnc3c2)cc1
InChIInChI=1S/C31H27F3N4O6/c1-42-28(40)20-4-2-19(3-5-20)21-6-8-23-24(16-21)35-18-38(27(23)39)22-7-9-26(44-31(32,33)34)25(17-22)36-29(41)30(10-11-30)37-12-14-43-15-13-37/h2-9,16-18H,10-15H2,1H3,(H,36,41)
InChIKeyLPDNJQCGVZVRCV-UHFFFAOYSA-N
MW608.57 g/mol
LogP4.54
Rot. Bonds7

About methyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate

methyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate (PubChem CID 138516599) has the molecular formula C31H27F3N4O6 and a molecular weight of 608.57 g/mol. Its IUPAC name is methyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate
PubChem CID138516599
Molecular FormulaC31H27F3N4O6
Molecular Weight608.57 g/mol
Exact Mass608.19
IUPAC Namemethyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(=O)n(-c4ccc(OC(F)(F)F)c(NC(=O)C5(N6CCOCC6)CC5)c4)cnc3c2)cc1
InChIInChI=1S/C31H27F3N4O6/c1-42-28(40)20-4-2-19(3-5-20)21-6-8-23-24(16-21)35-18-38(27(23)39)22-7-9-26(44-31(32,33)34)25(17-22)36-29(41)30(10-11-30)37-12-14-43-15-13-37/h2-9,16-18H,10-15H2,1H3,(H,36,41)
InChIKeyLPDNJQCGVZVRCV-UHFFFAOYSA-N
XLogP4.54
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate 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

1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 138516361
N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide
CID 138516387
N-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide
CID 138505523
tert-butyl N-[1-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate
CID 138519140
N-[2-(difluoromethoxy)-5-[7-[3-(methylamino)azetidin-1-yl]-4-oxoquinazolin-3-yl]phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide
CID 138519565
3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzoic acid
CID 90460410
N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
CID 138504930
N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 122499939
3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one
CID 142549530
ethyl 5-[3-[4-(difluoromethoxy)-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]phenyl]-4-oxoquinazolin-7-yl]pyridine-3-carboxylate
CID 138505027
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 86292836
N-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 122480303

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate?
The IUPAC name of methyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate (CID 138516599) is methyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate?
The canonical SMILES for methyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate is COC(=O)c1ccc(-c2ccc3c(=O)n(-c4ccc(OC(F)(F)F)c(NC(=O)C5(N6CCOCC6)CC5)c4)cnc3c2)cc1.
What is the InChIKey of methyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate?
The InChIKey is LPDNJQCGVZVRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O6/c1-42-28(40)20-4-2-19(3-5-20)21-6-8-23-24(16-21)35-18-38(27(23)39)22-7-9-26(44-31(32,33)34)25(17-22)36-29(41)30(10-11-30)37-12-14-43-15-13-37/h2-9,16-18H,10-15H2,1H3,(H,36,41).
What are the key properties of methyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate?
methyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate has a molecular weight of 608.57 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate is sourced from PubChem (CID 138516599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).