tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate

C31H36FN3O5 — CID 10370306

IUPACtert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate
SMILESC#CCN(Cc1cc2c(=O)n(COC(=O)C(C)(C)C)c(C)nc2cc1C)c1ccc(C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C31H36FN3O5/c1-10-13-34(22-11-12-23(25(32)16-22)28(37)40-31(7,8)9)17-21-15-24-26(14-19(21)2)33-20(3)35(27(24)36)18-39-29(38)30(4,5)6/h1,11-12,14-16H,13,17-18H2,2-9H3
InChIKeyAVKKGUFCCHWISG-UHFFFAOYSA-N
MW549.64 g/mol
LogP5.29
Rot. Bonds7

About tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate

tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate (PubChem CID 10370306) has the molecular formula C31H36FN3O5 and a molecular weight of 549.64 g/mol. Its IUPAC name is tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate
PubChem CID10370306
Molecular FormulaC31H36FN3O5
Molecular Weight549.64 g/mol
Exact Mass549.26
IUPAC Nametert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate
SMILESC#CCN(Cc1cc2c(=O)n(COC(=O)C(C)(C)C)c(C)nc2cc1C)c1ccc(C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C31H36FN3O5/c1-10-13-34(22-11-12-23(25(32)16-22)28(37)40-31(7,8)9)17-21-15-24-26(14-19(21)2)33-20(3)35(27(24)36)18-39-29(38)30(4,5)6/h1,11-12,14-16H,13,17-18H2,2-9H3
InChIKeyAVKKGUFCCHWISG-UHFFFAOYSA-N
XLogP5.29
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate with MolForge

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Related Compounds

Methyl 3-(4-fluorophenyl)-2,6,7-trimethyl-4-oxoquinazoline-8-carboxylate
CID 12955916
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
Methyl 3-(2-fluorophenyl)-2,6,7-trimethyl-4-oxoquinazoline-8-carboxylate
CID 44280712
Gjnqtuaeqlqqaz-uhfffaoysa-
CID 135513979
2-(Diethylamino)ethyl 3-methyl-4-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzoate--hydrogen chloride (1/1)
CID 122236751
Zfoljechlcmppb-uhfffaoysa-
CID 135493591
Wumvzatylciudb-uhfffaoysa-
CID 135493603
(2,3,4,5,6-Pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate
CID 9986834
4-[[(3-{[(2,2-Dimethylpropanoyl)-oxy]methyl}-2,7-dimethyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino]-2-fluorobenzoic acid
CID 10005900
Tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-methylamino]-2-fluorobenzoate
CID 10601815
Tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methylamino]-2-fluorobenzoate
CID 10815150

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate (CID 10370306) is tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate is C#CCN(Cc1cc2c(=O)n(COC(=O)C(C)(C)C)c(C)nc2cc1C)c1ccc(C(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate?
The InChIKey is AVKKGUFCCHWISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O5/c1-10-13-34(22-11-12-23(25(32)16-22)28(37)40-31(7,8)9)17-21-15-24-26(14-19(21)2)33-20(3)35(27(24)36)18-39-29(38)30(4,5)6/h1,11-12,14-16H,13,17-18H2,2-9H3.
What are the key properties of tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate?
tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate has a molecular weight of 549.64 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoate is sourced from PubChem (CID 10370306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).