tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate

C23H26FN3O3 — CID 135515172

IUPACtert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate
SMILESCc1nc2cc(C)c(CN(C)c3ccc(C(=O)OC(C)(C)C)c(F)c3)cc2c(=O)[nH]1
InChIInChI=1S/C23H26FN3O3/c1-13-9-20-18(21(28)26-14(2)25-20)10-15(13)12-27(6)16-7-8-17(19(24)11-16)22(29)30-23(3,4)5/h7-11H,12H2,1-6H3,(H,25,26,28)
InChIKeyVEOLSDGDGPAQJO-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.27
Rot. Bonds4

About tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate

tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate (PubChem CID 135515172) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate
PubChem CID135515172
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Nametert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate
SMILESCc1nc2cc(C)c(CN(C)c3ccc(C(=O)OC(C)(C)C)c(F)c3)cc2c(=O)[nH]1
InChIInChI=1S/C23H26FN3O3/c1-13-9-20-18(21(28)26-14(2)25-20)10-15(13)12-27(6)16-7-8-17(19(24)11-16)22(29)30-23(3,4)5/h7-11H,12H2,1-6H3,(H,25,26,28)
InChIKeyVEOLSDGDGPAQJO-UHFFFAOYSA-N
XLogP4.27
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate with MolForge

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Related Compounds

ethyl 4-(4-oxo-2-propylquinazolin-3(4H)-yl)benzoate
CID 2190027
Ethyl 2-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]benzoate
CID 135401299
Methyl 4-[(1,4-dimethylpiperazin-2-ylidene)amino]-3-(phenylcarbamoyl)benzoate
CID 71627328
Ethyl 4-[2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-B]quinazolin-2-YL}carbamoyl)acetamido]benzoate
CID 16011751
ethyl 4-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzoate
CID 744635
Benzoic acid, 3-methyl-4-(2-methyl-4-oxo-3(4H)-quinazolinyl)-, 2-(diethylamino)ethyl ester, monohydrochloride
CID 18664
Benzoic acid, 4-(2-methyl-4-oxo-3(4H)-quinazolinyl)-, 2-(diethylamino)ethyl ester, hydrochloride
CID 200696
3-(4-Fluorophenyl)-2,6,7-trimethyl-4-oxo-3,4-dihydroquinazoline-8-carboxylic acid
CID 360075
Methyl 3-(4-fluorophenyl)-2,6,7-trimethyl-4-oxoquinazoline-8-carboxylate
CID 12955916
methyl 2-methyl-3-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate
CID 36332674
Methyl 2,6,7-trimethyl-3-(2-methylphenyl)-4-oxoquinazoline-8-carboxylate
CID 44280386
Methyl 3-(3-fluorophenyl)-2,6,7-trimethyl-4-oxoquinazoline-8-carboxylate
CID 44280412

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate (CID 135515172) is tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate is Cc1nc2cc(C)c(CN(C)c3ccc(C(=O)OC(C)(C)C)c(F)c3)cc2c(=O)[nH]1.
What is the InChIKey of tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate?
The InChIKey is VEOLSDGDGPAQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-13-9-20-18(21(28)26-14(2)25-20)10-15(13)12-27(6)16-7-8-17(19(24)11-16)22(29)30-23(3,4)5/h7-11H,12H2,1-6H3,(H,25,26,28).
What are the key properties of tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate?
tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate has a molecular weight of 411.48 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate is sourced from PubChem (CID 135515172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).