tert-butyl 2-[[7-[2-(3-fluorophenyl)ethynyl]-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate);7-[2-(3-fluorophenyl)ethynyl]-3-[(1-methylpyrrolidin-2-yl)methyl]quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3H-quinazolin-4-one

C117H134F4N14O19S2 — CID 157070558

About tert-butyl 2-[[7-[2-(3-fluorophenyl)ethynyl]-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate);7-[2-(3-fluorophenyl)ethynyl]-3-[(1-methylpyrrolidin-2-yl)methyl]quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3H-quinazolin-4-one

tert-butyl 2-[[7-[2-(3-fluorophenyl)ethynyl]-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate);7-[2-(3-fluorophenyl)ethynyl]-3-[(1-methylpyrrolidin-2-yl)methyl]quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3H-quinazolin-4-one (PubChem CID 157070558) has the molecular formula C117H134F4N14O19S2 and a molecular weight of 2180.56 g/mol. Its IUPAC name is tert-butyl 2-[[7-[2-(3-fluorophenyl)ethynyl]-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate);7-[2-(3-fluorophenyl)ethynyl]-3-[(1-methylpyrrolidin-2-yl)methyl]quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: tert-butyl 2-[[7-[2-(3-fluorophenyl)ethynyl]-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate);7-[2-(3-fluorophenyl)ethynyl]-3-[(1-methylpyrrolidin-2-yl)methyl]quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3H-quinazolin-4-one
• PubChem CID: 157070558
• Molecular Formula: C117H134F4N14O19S2
• Molecular Weight: 2180.56 g/mol
• Exact Mass: 2178.93
• IUPAC Name: tert-butyl 2-[[7-[2-(3-fluorophenyl)ethynyl]-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate);7-[2-(3-fluorophenyl)ethynyl]-3-[(1-methylpyrrolidin-2-yl)methyl]quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3H-quinazolin-4-one
• SMILES: CC(C)(C)OC(=O)N1CCCC1CO.CC(C)(C)OC(=O)N1CCCC1COS(C)(=O)=O.CC(C)(C)OC(=O)N1CCCC1COS(C)(=O)=O.CC(C)(C)OC(=O)N1CCCC1Cn1cnc2cc(C#Cc3cccc(F)c3)ccc2c1=O.CN1CCCC1Cn1cnc2cc(C#Cc3cccc(F)c3)ccc2c1=O.O=c1[nH]cnc2cc(C#Cc3cccc(F)c3)ccc12.O=c1c2ccc(C#Cc3cccc(F)c3)cc2ncn1CC1CCCN1
• InChI: InChI=1S/C26H26FN3O3.C22H20FN3O.C21H18FN3O.C16H9FN2O.2C11H21NO5S.C10H19NO3/c1-26(2,3)33-25(32)30-13-5-8-21(30)16-29-17-28-23-15-19(11-12-22(23)24(29)31)10-9-18-6-4-7-20(27)14-18;1-25-11-3-6-19(25)14-26-15-24-21-13-17(9-10-20(21)22(26)27)8-7-16-4-2-5-18(23)12-16;22-17-4-1-3-15(11-17)6-7-16-8-9-19-20(12-16)24-14-25(21(19)26)13-18-5-2-10-23-18;17-13-3-1-2-11(8-13)4-5-12-6-7-14-15(9-12)18-10-19-16(14)20;2*1-11(2,3)17-10(13)12-7-5-6-9(12)8-16-18(4,14)15;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4,6-7,11-12,14-15,17,21H,5,8,13,16H2,1-3H3;2,4-5,9-10,12-13,15,19H,3,6,11,14H2,1H3;1,3-4,8-9,11-12,14,18,23H,2,5,10,13H2;1-3,6-10H,(H,18,19,20);2*9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3
• InChIKey: ACJMQFLHQHMJFO-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 390.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 13
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.56
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[7-[2-(3-fluorophenyl)ethynyl]-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate);7-[2-(3-fluorophenyl)ethynyl]-3-[(1-methylpyrrolidin-2-yl)methyl]quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3H-quinazolin-4-one?

The IUPAC name of tert-butyl 2-[[7-[2-(3-fluorophenyl)ethynyl]-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate);7-[2-(3-fluorophenyl)ethynyl]-3-[(1-methylpyrrolidin-2-yl)methyl]quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3H-quinazolin-4-one (CID 157070558) is tert-butyl 2-[[7-[2-(3-fluorophenyl)ethynyl]-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate);7-[2-(3-fluorophenyl)ethynyl]-3-[(1-methylpyrrolidin-2-yl)methyl]quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3H-quinazolin-4-one.

What is the SMILES notation for tert-butyl 2-[[7-[2-(3-fluorophenyl)ethynyl]-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate);7-[2-(3-fluorophenyl)ethynyl]-3-[(1-methylpyrrolidin-2-yl)methyl]quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3H-quinazolin-4-one?

The canonical SMILES for tert-butyl 2-[[7-[2-(3-fluorophenyl)ethynyl]-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate);7-[2-(3-fluorophenyl)ethynyl]-3-[(1-methylpyrrolidin-2-yl)methyl]quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3H-quinazolin-4-one is CC(C)(C)OC(=O)N1CCCC1CO.CC(C)(C)OC(=O)N1CCCC1COS(C)(=O)=O.CC(C)(C)OC(=O)N1CCCC1COS(C)(=O)=O.CC(C)(C)OC(=O)N1CCCC1Cn1cnc2cc(C#Cc3cccc(F)c3)ccc2c1=O.CN1CCCC1Cn1cnc2cc(C#Cc3cccc(F)c3)ccc2c1=O.O=c1[nH]cnc2cc(C#Cc3cccc(F)c3)ccc12.O=c1c2ccc(C#Cc3cccc(F)c3)cc2ncn1CC1CCCN1.

What is the InChIKey of tert-butyl 2-[[7-[2-(3-fluorophenyl)ethynyl]-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate);7-[2-(3-fluorophenyl)ethynyl]-3-[(1-methylpyrrolidin-2-yl)methyl]quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3H-quinazolin-4-one?

The InChIKey is ACJMQFLHQHMJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3.C22H20FN3O.C21H18FN3O.C16H9FN2O.2C11H21NO5S.C10H19NO3/c1-26(2,3)33-25(32)30-13-5-8-21(30)16-29-17-28-23-15-19(11-12-22(23)24(29)31)10-9-18-6-4-7-20(27)14-18;1-25-11-3-6-19(25)14-26-15-24-21-13-17(9-10-20(21)22(26)27)8-7-16-4-2-5-18(23)12-16;22-17-4-1-3-15(11-17)6-7-16-8-9-19-20(12-16)24-14-25(21(19)26)13-18-5-2-10-23-18;17-13-3-1-2-11(8-13)4-5-12-6-7-14-15(9-12)18-10-19-16(14)20;2*1-11(2,3)17-10(13)12-7-5-6-9(12)8-16-18(4,14)15;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4,6-7,11-12,14-15,17,21H,5,8,13,16H2,1-3H3;2,4-5,9-10,12-13,15,19H,3,6,11,14H2,1H3;1,3-4,8-9,11-12,14,18,23H,2,5,10,13H2;1-3,6-10H,(H,18,19,20);2*9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3.

What are the key properties of tert-butyl 2-[[7-[2-(3-fluorophenyl)ethynyl]-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate);7-[2-(3-fluorophenyl)ethynyl]-3-[(1-methylpyrrolidin-2-yl)methyl]quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3H-quinazolin-4-one?

tert-butyl 2-[[7-[2-(3-fluorophenyl)ethynyl]-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate);7-[2-(3-fluorophenyl)ethynyl]-3-[(1-methylpyrrolidin-2-yl)methyl]quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3H-quinazolin-4-one has a molecular weight of 2180.56 g/mol, XLogP of 16.62, 13 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[7-[2-(3-fluorophenyl)ethynyl]-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate);7-[2-(3-fluorophenyl)ethynyl]-3-[(1-methylpyrrolidin-2-yl)methyl]quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one;7-[2-(3-fluorophenyl)ethynyl]-3H-quinazolin-4-one is sourced from PubChem (CID 157070558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).