8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid;6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one

C62H81F9N6O10Si2 — CID 136608453

IUPAC8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid;6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
SMILESC[Si](C)(C)CCOCOc1cc(-c2ccccc2COCCC2CCN(CC(F)(F)F)CC2)cc2c(=O)n(COCC[Si](C)(C)C)cnc12.O=C(O)C(F)(F)F.O=c1[nH]cnc2c(O)cc(-c3ccccc3COCCC3CCN(CC(F)(F)F)CC3)cc12
InChIInChI=1S/C36H54F3N3O5Si2.C24H26F3N3O3.C2HF3O2/c1-48(2,3)19-17-45-26-42-25-40-34-32(35(42)43)21-30(22-33(34)47-27-46-18-20-49(4,5)6)31-10-8-7-9-29(31)23-44-16-13-28-11-14-41(15-12-28)24-36(37,38)39;25-24(26,27)14-30-8-5-16(6-9-30)7-10-33-13-17-3-1-2-4-19(17)18-11-20-22(21(31)12-18)28-15-29-23(20)32;3-2(4,5)1(6)7/h7-10,21-22,25,28H,11-20,23-24,26-27H2,1-6H3;1-4,11-12,15-16,31H,5-10,13-14H2,(H,28,29,32);(H,6,7)
InChIKeyNEZWYWPZUOFSHC-UHFFFAOYSA-N
MW1297.52 g/mol
LogP13.36
Rot. Bonds25

About 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid;6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one

8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid;6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (PubChem CID 136608453) has the molecular formula C62H81F9N6O10Si2 and a molecular weight of 1297.52 g/mol. Its IUPAC name is 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid;6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid;6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
PubChem CID136608453
Molecular FormulaC62H81F9N6O10Si2
Molecular Weight1297.52 g/mol
Exact Mass1296.54
IUPAC Name8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid;6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
SMILESC[Si](C)(C)CCOCOc1cc(-c2ccccc2COCCC2CCN(CC(F)(F)F)CC2)cc2c(=O)n(COCC[Si](C)(C)C)cnc12.O=C(O)C(F)(F)F.O=c1[nH]cnc2c(O)cc(-c3ccccc3COCCC3CCN(CC(F)(F)F)CC3)cc12
InChIInChI=1S/C36H54F3N3O5Si2.C24H26F3N3O3.C2HF3O2/c1-48(2,3)19-17-45-26-42-25-40-34-32(35(42)43)21-30(22-33(34)47-27-46-18-20-49(4,5)6)31-10-8-7-9-29(31)23-44-16-13-28-11-14-41(15-12-28)24-36(37,38)39;25-24(26,27)14-30-8-5-16(6-9-30)7-10-33-13-17-3-1-2-4-19(17)18-11-20-22(21(31)12-18)28-15-29-23(20)32;3-2(4,5)1(6)7/h7-10,21-22,25,28H,11-20,23-24,26-27H2,1-6H3;1-4,11-12,15-16,31H,5-10,13-14H2,(H,28,29,32);(H,6,7)
InChIKeyNEZWYWPZUOFSHC-UHFFFAOYSA-N
XLogP13.36
TPSA190.80 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.52
LogP ≤ 513.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid;6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid;6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The IUPAC name of 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid;6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (CID 136608453) is 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid;6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.
What is the SMILES notation for 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid;6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The canonical SMILES for 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid;6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is C[Si](C)(C)CCOCOc1cc(-c2ccccc2COCCC2CCN(CC(F)(F)F)CC2)cc2c(=O)n(COCC[Si](C)(C)C)cnc12.O=C(O)C(F)(F)F.O=c1[nH]cnc2c(O)cc(-c3ccccc3COCCC3CCN(CC(F)(F)F)CC3)cc12.
What is the InChIKey of 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid;6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The InChIKey is NEZWYWPZUOFSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54F3N3O5Si2.C24H26F3N3O3.C2HF3O2/c1-48(2,3)19-17-45-26-42-25-40-34-32(35(42)43)21-30(22-33(34)47-27-46-18-20-49(4,5)6)31-10-8-7-9-29(31)23-44-16-13-28-11-14-41(15-12-28)24-36(37,38)39;25-24(26,27)14-30-8-5-16(6-9-30)7-10-33-13-17-3-1-2-4-19(17)18-11-20-22(21(31)12-18)28-15-29-23(20)32;3-2(4,5)1(6)7/h7-10,21-22,25,28H,11-20,23-24,26-27H2,1-6H3;1-4,11-12,15-16,31H,5-10,13-14H2,(H,28,29,32);(H,6,7).
What are the key properties of 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid;6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid;6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one has a molecular weight of 1297.52 g/mol, XLogP of 13.36, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid;6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is sourced from PubChem (CID 136608453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).