6-(3,4-diaminophenoxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;4-fluoro-1,2-dinitrobenzene;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[(2-methyl-3H-benzimidazol-5-yl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one

C65H42F10N12O10 — CID 158466160

IUPAC6-(3,4-diaminophenoxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;4-fluoro-1,2-dinitrobenzene;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[(2-methyl-3H-benzimidazol-5-yl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESCc1nc2ccc(Oc3ccc4c(c3)c(=O)ncn4Cc3c(F)cc(F)cc3F)cc2[nH]1.Nc1ccc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)cc1N.O=[N+]([O-])c1ccc(F)cc1[N+](=O)[O-].O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(O)cc12
InChIInChI=1S/C23H15F3N4O2.C21H15F3N4O2.C15H9F3N2O2.C6H3FN2O4/c1-12-28-20-4-2-15(9-21(20)29-12)32-14-3-5-22-16(8-14)23(31)27-11-30(22)10-17-18(25)6-13(24)7-19(17)26;22-11-5-16(23)15(17(24)6-11)9-28-10-27-21(29)14-7-12(2-4-20(14)28)30-13-1-3-18(25)19(26)8-13;16-8-3-12(17)11(13(18)4-8)6-20-7-19-15(22)10-5-9(21)1-2-14(10)20;7-4-1-2-5(8(10)11)6(3-4)9(12)13/h2-9,11H,10H2,1H3,(H,28,29);1-8,10H,9,25-26H2;1-5,7,21H,6H2;1-3H
InChIKeyHFTUDKCNONFNNU-UHFFFAOYSA-N
MW1341.10 g/mol
LogP12.87
Rot. Bonds12

About 6-(3,4-diaminophenoxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;4-fluoro-1,2-dinitrobenzene;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[(2-methyl-3H-benzimidazol-5-yl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one

6-(3,4-diaminophenoxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;4-fluoro-1,2-dinitrobenzene;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[(2-methyl-3H-benzimidazol-5-yl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (PubChem CID 158466160) has the molecular formula C65H42F10N12O10 and a molecular weight of 1341.10 g/mol. Its IUPAC name is 6-(3,4-diaminophenoxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;4-fluoro-1,2-dinitrobenzene;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[(2-methyl-3H-benzimidazol-5-yl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(3,4-diaminophenoxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;4-fluoro-1,2-dinitrobenzene;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[(2-methyl-3H-benzimidazol-5-yl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
PubChem CID158466160
Molecular FormulaC65H42F10N12O10
Molecular Weight1341.10 g/mol
Exact Mass1340.30
IUPAC Name6-(3,4-diaminophenoxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;4-fluoro-1,2-dinitrobenzene;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[(2-methyl-3H-benzimidazol-5-yl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESCc1nc2ccc(Oc3ccc4c(c3)c(=O)ncn4Cc3c(F)cc(F)cc3F)cc2[nH]1.Nc1ccc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)cc1N.O=[N+]([O-])c1ccc(F)cc1[N+](=O)[O-].O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(O)cc12
InChIInChI=1S/C23H15F3N4O2.C21H15F3N4O2.C15H9F3N2O2.C6H3FN2O4/c1-12-28-20-4-2-15(9-21(20)29-12)32-14-3-5-22-16(8-14)23(31)27-11-30(22)10-17-18(25)6-13(24)7-19(17)26;22-11-5-16(23)15(17(24)6-11)9-28-10-27-21(29)14-7-12(2-4-20(14)28)30-13-1-3-18(25)19(26)8-13;16-8-3-12(17)11(13(18)4-8)6-20-7-19-15(22)10-5-9(21)1-2-14(10)20;7-4-1-2-5(8(10)11)6(3-4)9(12)13/h2-9,11H,10H2,1H3,(H,28,29);1-8,10H,9,25-26H2;1-5,7,21H,6H2;1-3H
InChIKeyHFTUDKCNONFNNU-UHFFFAOYSA-N
XLogP12.87
TPSA310.36 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001341.10
LogP ≤ 512.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-diaminophenoxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;4-fluoro-1,2-dinitrobenzene;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[(2-methyl-3H-benzimidazol-5-yl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-(3,4-diaminophenoxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;4-fluoro-1,2-dinitrobenzene;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[(2-methyl-3H-benzimidazol-5-yl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (CID 158466160) is 6-(3,4-diaminophenoxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;4-fluoro-1,2-dinitrobenzene;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[(2-methyl-3H-benzimidazol-5-yl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-(3,4-diaminophenoxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;4-fluoro-1,2-dinitrobenzene;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[(2-methyl-3H-benzimidazol-5-yl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-(3,4-diaminophenoxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;4-fluoro-1,2-dinitrobenzene;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[(2-methyl-3H-benzimidazol-5-yl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is Cc1nc2ccc(Oc3ccc4c(c3)c(=O)ncn4Cc3c(F)cc(F)cc3F)cc2[nH]1.Nc1ccc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)cc1N.O=[N+]([O-])c1ccc(F)cc1[N+](=O)[O-].O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(O)cc12.
What is the InChIKey of 6-(3,4-diaminophenoxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;4-fluoro-1,2-dinitrobenzene;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[(2-methyl-3H-benzimidazol-5-yl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The InChIKey is HFTUDKCNONFNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O2.C21H15F3N4O2.C15H9F3N2O2.C6H3FN2O4/c1-12-28-20-4-2-15(9-21(20)29-12)32-14-3-5-22-16(8-14)23(31)27-11-30(22)10-17-18(25)6-13(24)7-19(17)26;22-11-5-16(23)15(17(24)6-11)9-28-10-27-21(29)14-7-12(2-4-20(14)28)30-13-1-3-18(25)19(26)8-13;16-8-3-12(17)11(13(18)4-8)6-20-7-19-15(22)10-5-9(21)1-2-14(10)20;7-4-1-2-5(8(10)11)6(3-4)9(12)13/h2-9,11H,10H2,1H3,(H,28,29);1-8,10H,9,25-26H2;1-5,7,21H,6H2;1-3H.
What are the key properties of 6-(3,4-diaminophenoxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;4-fluoro-1,2-dinitrobenzene;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[(2-methyl-3H-benzimidazol-5-yl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
6-(3,4-diaminophenoxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;4-fluoro-1,2-dinitrobenzene;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[(2-methyl-3H-benzimidazol-5-yl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one has a molecular weight of 1341.10 g/mol, XLogP of 12.87, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-diaminophenoxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;4-fluoro-1,2-dinitrobenzene;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[(2-methyl-3H-benzimidazol-5-yl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 158466160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).