7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(3-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C72H69F3N4O10S — CID 158457334

About 7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(3-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(3-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 158457334) has the molecular formula C72H69F3N4O10S and a molecular weight of 1239.42 g/mol. Its IUPAC name is 7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(3-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: 7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(3-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 158457334
• Molecular Formula: C72H69F3N4O10S
• Molecular Weight: 1239.42 g/mol
• Exact Mass: 1238.47
• IUPAC Name: 7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(3-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(=O)n2Cc2cccc(C(F)(F)F)c2)c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(OCc3cccc(S(C)(=O)=O)c3)ccc2c1-c1ccc2c3c(ccnc13)CCO2
• InChI: InChI=1S/C36H33F3N2O4.C36H36N2O6S/c1-20-17-27-25(10-12-29(43)41(27)19-22-7-6-8-24(18-22)36(37,38)39)32(30(20)34(21(2)42)45-35(3,4)5)26-9-11-28-31-23(14-16-44-28)13-15-40-33(26)31;1-21-18-28-26(11-13-30(38-28)43-20-23-8-7-9-25(19-23)45(6,40)41)33(31(21)35(22(2)39)44-36(3,4)5)27-10-12-29-32-24(15-17-42-29)14-16-37-34(27)32/h6-13,15,17-18,34H,14,16,19H2,1-5H3;7-14,16,18-19,35H,15,17,20H2,1-6H3/t34-;35-/m11/s1
• InChIKey: HESRIDVDYGICGY-PMOMDIQMSA-N
• XLogP: 15.09
• TPSA: 175.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.42
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(3-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of 7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(3-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 158457334) is 7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(3-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for 7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(3-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for 7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(3-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(=O)n2Cc2cccc(C(F)(F)F)c2)c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(OCc3cccc(S(C)(=O)=O)c3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.

What is the InChIKey of 7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(3-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is HESRIDVDYGICGY-PMOMDIQMSA-N. The full InChI is InChI=1S/C36H33F3N2O4.C36H36N2O6S/c1-20-17-27-25(10-12-29(43)41(27)19-22-7-6-8-24(18-22)36(37,38)39)32(30(20)34(21(2)42)45-35(3,4)5)26-9-11-28-31-23(14-16-44-28)13-15-40-33(26)31;1-21-18-28-26(11-13-30(38-28)43-20-23-8-7-9-25(19-23)45(6,40)41)33(31(21)35(22(2)39)44-36(3,4)5)27-10-12-29-32-24(15-17-42-29)14-16-37-34(27)32/h6-13,15,17-18,34H,14,16,19H2,1-5H3;7-14,16,18-19,35H,15,17,20H2,1-6H3/t34-;35-/m11/s1.

What are the key properties of 7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(3-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(3-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 1239.42 g/mol, XLogP of 15.09, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(3-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 158457334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).