3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide

C79H81BrF9N9O14S3 — CID 160827571

IUPAC3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESBrc1cnc2ccc(OCc3ccccc3)cc2c1.CC1COCCN1.CC1COCCN1c1cnc2ccc(O)cc2c1.CC1COCCN1c1cnc2ccc(OCc3ccccc3)cc2c1.CC1COCCN1c1cnc2ccc(OS(=O)(=O)C(F)(F)F)cc2c1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H22N2O2.C16H12BrNO.C15H15F3N2O4S.C14H16N2O2.C8H5F6NO4S2.C5H11NO/c1-16-14-24-10-9-23(16)19-11-18-12-20(7-8-21(18)22-13-19)25-15-17-5-3-2-4-6-17;17-14-8-13-9-15(6-7-16(13)18-10-14)19-11-12-4-2-1-3-5-12;1-10-9-23-5-4-20(10)12-6-11-7-13(2-3-14(11)19-8-12)24-25(21,22)15(16,17)18;1-10-9-18-5-4-16(10)12-6-11-7-13(17)2-3-14(11)15-8-12;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;1-5-4-7-3-2-6-5/h2-8,11-13,16H,9-10,14-15H2,1H3;1-10H,11H2;2-3,6-8,10H,4-5,9H2,1H3;2-3,6-8,10,17H,4-5,9H2,1H3;1-5H;5-6H,2-4H2,1H3
InChIKeySGJPJBYCLYZNBA-UHFFFAOYSA-N
MW1727.65 g/mol
LogP15.66
Rot. Bonds14

About 3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide

3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 160827571) has the molecular formula C79H81BrF9N9O14S3 and a molecular weight of 1727.65 g/mol. Its IUPAC name is 3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID160827571
Molecular FormulaC79H81BrF9N9O14S3
Molecular Weight1727.65 g/mol
Exact Mass1725.41
IUPAC Name3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESBrc1cnc2ccc(OCc3ccccc3)cc2c1.CC1COCCN1.CC1COCCN1c1cnc2ccc(O)cc2c1.CC1COCCN1c1cnc2ccc(OCc3ccccc3)cc2c1.CC1COCCN1c1cnc2ccc(OS(=O)(=O)C(F)(F)F)cc2c1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H22N2O2.C16H12BrNO.C15H15F3N2O4S.C14H16N2O2.C8H5F6NO4S2.C5H11NO/c1-16-14-24-10-9-23(16)19-11-18-12-20(7-8-21(18)22-13-19)25-15-17-5-3-2-4-6-17;17-14-8-13-9-15(6-7-16(13)18-10-14)19-11-12-4-2-1-3-5-12;1-10-9-23-5-4-20(10)12-6-11-7-13(2-3-14(11)19-8-12)24-25(21,22)15(16,17)18;1-10-9-18-5-4-16(10)12-6-11-7-13(17)2-3-14(11)15-8-12;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;1-5-4-7-3-2-6-5/h2-8,11-13,16H,9-10,14-15H2,1H3;1-10H,11H2;2-3,6-8,10H,4-5,9H2,1H3;2-3,6-8,10,17H,4-5,9H2,1H3;1-5H;5-6H,2-4H2,1H3
InChIKeySGJPJBYCLYZNBA-UHFFFAOYSA-N
XLogP15.66
TPSA263.81 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001727.65
LogP ≤ 515.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide with MolForge

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Related Compounds

[3-(4-Hydroxypiperidin-1-yl)quinolin-6-yl] trifluoromethanesulfonate;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;(3-morpholin-4-ylquinolin-6-yl) trifluoromethanesulfonate;[3-(oxan-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate
CID 157901346
3-bromo-6-phenylmethoxyquinoline;methane;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 158313230
3-bromo-6-phenylmethoxyquinoline;2-[tert-butyl(dimethyl)silyl]oxyethanamine;3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]quinolin-6-ol;[3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]quinolin-6-yl] trifluoromethanesulfonate;N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-phenylmethoxyquinolin-3-amine
CID 158327647
3-aminoquinolin-6-ol;N-benzyl-6-phenylmethoxyquinolin-3-amine;3-bromo-6-phenylmethoxyquinoline;tert-butyl 2-(6-hydroxyquinolin-3-yl)acetate;tert-butyl 2-[6-(trifluoromethylsulfonyloxy)quinolin-3-yl]acetate;phenylmethanamine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 158905235
Potassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane
CID 161133702
(3-Bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate
CID 161489314
(3-Bromoquinolin-6-yl) acetate;4,4-difluoropiperidine;3-(4,4-difluoropiperidin-1-yl)quinolin-6-ol;[3-(4,4-difluoropiperidin-1-yl)quinolin-6-yl] trifluoromethanesulfonate
CID 161732010
(3-Bromoquinolin-6-yl) acetate;morpholine;3-morpholin-4-ylquinolin-6-ol;(3-morpholin-4-ylquinolin-6-yl) trifluoromethanesulfonate
CID 161771249
[4-[3-[1-[2-(3,5-Difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]propyl]-6-methoxyquinolin-3-yl]methanol;[4-[3-[4-(hydroxymethyl)-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]propyl]-6-methoxyquinolin-3-yl]methanol
CID 88089641
N-[5-bromo-2-(3-methoxyphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-N-[2-(3-methoxyphenyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine
CID 157086338
Potassium;3-bromo-6-phenylmethoxyquinoline;1-ethyl-4-methylpiperazine;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol
CID 157499905
N-[5-bromo-2-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-N-[2-(5-fluoro-2-methoxy-4-pyridinyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine
CID 159149905

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 160827571) is 3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide is Brc1cnc2ccc(OCc3ccccc3)cc2c1.CC1COCCN1.CC1COCCN1c1cnc2ccc(O)cc2c1.CC1COCCN1c1cnc2ccc(OCc3ccccc3)cc2c1.CC1COCCN1c1cnc2ccc(OS(=O)(=O)C(F)(F)F)cc2c1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is SGJPJBYCLYZNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2.C16H12BrNO.C15H15F3N2O4S.C14H16N2O2.C8H5F6NO4S2.C5H11NO/c1-16-14-24-10-9-23(16)19-11-18-12-20(7-8-21(18)22-13-19)25-15-17-5-3-2-4-6-17;17-14-8-13-9-15(6-7-16(13)18-10-14)19-11-12-4-2-1-3-5-12;1-10-9-23-5-4-20(10)12-6-11-7-13(2-3-14(11)19-8-12)24-25(21,22)15(16,17)18;1-10-9-18-5-4-16(10)12-6-11-7-13(17)2-3-14(11)15-8-12;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;1-5-4-7-3-2-6-5/h2-8,11-13,16H,9-10,14-15H2,1H3;1-10H,11H2;2-3,6-8,10H,4-5,9H2,1H3;2-3,6-8,10,17H,4-5,9H2,1H3;1-5H;5-6H,2-4H2,1H3.
What are the key properties of 3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 1727.65 g/mol, XLogP of 15.66, 14 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 160827571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).