ethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate

C27H25FN4O4 — CID 11547638

IUPACethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N(C)C(C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C27H25FN4O4/c1-4-36-26(34)18-8-7-9-20(16-18)29-27(35)31(3)17(2)24-30-23-11-6-5-10-22(23)25(33)32(24)21-14-12-19(28)13-15-21/h5-17H,4H2,1-3H3,(H,29,35)
InChIKeyICJOOQUJXYHNFK-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.93
Rot. Bonds6

About ethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate

ethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate (PubChem CID 11547638) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is ethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate
PubChem CID11547638
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Nameethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N(C)C(C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C27H25FN4O4/c1-4-36-26(34)18-8-7-9-20(16-18)29-27(35)31(3)17(2)24-30-23-11-6-5-10-22(23)25(33)32(24)21-14-12-19(28)13-15-21/h5-17H,4H2,1-3H3,(H,29,35)
InChIKeyICJOOQUJXYHNFK-UHFFFAOYSA-N
XLogP4.93
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate with MolForge

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Related Compounds

1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-methylurea
CID 3297749
3-(2,4-difluorophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
CID 42722050
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N,3-dimethylbutanamide
CID 42716375
1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
CID 42721579
3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea
CID 11670555
ethyl 4-[[2-(dimethylamino)ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamoyl]amino]benzoate
CID 42718592
3-(3-chlorophenyl)-1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
CID 42721577
1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
CID 42720184
1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea
CID 42715522
1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea
CID 42718277
1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 42718822
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,3-dimethyl-N-propylbutanamide
CID 42716065

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate (CID 11547638) is ethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)N(C)C(C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1.
What is the InChIKey of ethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate?
The InChIKey is ICJOOQUJXYHNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-4-36-26(34)18-8-7-9-20(16-18)29-27(35)31(3)17(2)24-30-23-11-6-5-10-22(23)25(33)32(24)21-14-12-19(28)13-15-21/h5-17H,4H2,1-3H3,(H,29,35).
What are the key properties of ethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate?
ethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate has a molecular weight of 488.52 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate is sourced from PubChem (CID 11547638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).