tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate

C29H30FN3O3 — CID 171520556

IUPACtert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
SMILESCc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(-c3ccc(F)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C29H30FN3O3/c1-17-15-22(18(2)31-24-10-8-7-9-21(24)28(35)36-29(3,4)5)25-23(16-17)27(34)33(6)26(32-25)19-11-13-20(30)14-12-19/h7-16,18,31H,1-6H3
InChIKeyVUNQMLGKJXCJJQ-UHFFFAOYSA-N
MW487.58 g/mol
LogP6.18
Rot. Bonds5

About tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate

tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate (PubChem CID 171520556) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
PubChem CID171520556
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Nametert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
SMILESCc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(-c3ccc(F)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C29H30FN3O3/c1-17-15-22(18(2)31-24-10-8-7-9-21(24)28(35)36-29(3,4)5)25-23(16-17)27(34)33(6)26(32-25)19-11-13-20(30)14-12-19/h7-16,18,31H,1-6H3
InChIKeyVUNQMLGKJXCJJQ-UHFFFAOYSA-N
XLogP6.18
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 174156498
2-[1-(3,6-dimethyl-4-oxo-2-pyridin-4-ylquinazolin-8-yl)ethylamino]benzoic acid
CID 170753820
methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 171102930
2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 176864236
2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 171520604
2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212562
2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212643
methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 170753675
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864578
2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide
CID 176692804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate?
The IUPAC name of tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate (CID 171520556) is tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate.
What is the SMILES notation for tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate?
The canonical SMILES for tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate is Cc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(-c3ccc(F)cc3)n(C)c(=O)c2c1.
What is the InChIKey of tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate?
The InChIKey is VUNQMLGKJXCJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-17-15-22(18(2)31-24-10-8-7-9-21(24)28(35)36-29(3,4)5)25-23(16-17)27(34)33(6)26(32-25)19-11-13-20(30)14-12-19/h7-16,18,31H,1-6H3.
What are the key properties of tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate?
tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate has a molecular weight of 487.58 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate is sourced from PubChem (CID 171520556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).