1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[(3-methoxyphenyl)methyl]-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)quinolin-2-one

C109H100F10N6O13 — CID 158463304

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[(3-methoxyphenyl)methyl]-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)quinolin-2-one

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[(3-methoxyphenyl)methyl]-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)quinolin-2-one (PubChem CID 158463304) has the molecular formula C109H100F10N6O13 and a molecular weight of 1892.01 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[(3-methoxyphenyl)methyl]-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)quinolin-2-one.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[(3-methoxyphenyl)methyl]-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)quinolin-2-one
• PubChem CID: 158463304
• Molecular Formula: C109H100F10N6O13
• Molecular Weight: 1892.01 g/mol
• Exact Mass: 1890.72
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[(3-methoxyphenyl)methyl]-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)quinolin-2-one
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(=O)n2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(=O)n2Cc2cc(F)cc(C(F)(F)F)c2)c1-c1ccc2c3c(ccnc13)CCO2.COc1cccc(Cn2c(=O)ccc3c(-c4ccc5c6c(ccnc46)CCO5)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc32)c1
• InChI: InChI=1S/C37H32F6N2O4.C36H32F4N2O4.C36H36N2O5/c1-19-14-27-25(7-9-29(47)45(27)18-21-15-23(36(38,39)40)17-24(16-21)37(41,42)43)32(30(19)34(20(2)46)49-35(3,4)5)26-6-8-28-31-22(11-13-48-28)10-12-44-33(26)31;1-19-14-27-25(7-9-29(44)42(27)18-21-15-23(36(38,39)40)17-24(37)16-21)32(30(19)34(20(2)43)46-35(3,4)5)26-6-8-28-31-22(11-13-45-28)10-12-41-33(26)31;1-21-18-28-26(11-13-30(40)38(28)20-23-8-7-9-25(19-23)41-6)33(31(21)35(22(2)39)43-36(3,4)5)27-10-12-29-32-24(15-17-42-29)14-16-37-34(27)32/h6-10,12,14-17,34H,11,13,18H2,1-5H3;6-10,12,14-17,34H,11,13,18H2,1-5H3;7-14,16,18-19,35H,15,17,20H2,1-6H3/t2*34-;35-/m111/s1
• InChIKey: HFLGETPOMNAXHT-RXRMAANMSA-N
• XLogP: 24.06
• TPSA: 220.49 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1892.01
LogP ≤ 5	24.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[(3-methoxyphenyl)methyl]-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)quinolin-2-one?

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[(3-methoxyphenyl)methyl]-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)quinolin-2-one (CID 158463304) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[(3-methoxyphenyl)methyl]-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)quinolin-2-one.

What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[(3-methoxyphenyl)methyl]-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)quinolin-2-one?

The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[(3-methoxyphenyl)methyl]-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)quinolin-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(=O)n2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(=O)n2Cc2cc(F)cc(C(F)(F)F)c2)c1-c1ccc2c3c(ccnc13)CCO2.COc1cccc(Cn2c(=O)ccc3c(-c4ccc5c6c(ccnc46)CCO5)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc32)c1.

What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[(3-methoxyphenyl)methyl]-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)quinolin-2-one?

The InChIKey is HFLGETPOMNAXHT-RXRMAANMSA-N. The full InChI is InChI=1S/C37H32F6N2O4.C36H32F4N2O4.C36H36N2O5/c1-19-14-27-25(7-9-29(47)45(27)18-21-15-23(36(38,39)40)17-24(16-21)37(41,42)43)32(30(19)34(20(2)46)49-35(3,4)5)26-6-8-28-31-22(11-13-48-28)10-12-44-33(26)31;1-19-14-27-25(7-9-29(44)42(27)18-21-15-23(36(38,39)40)17-24(37)16-21)32(30(19)34(20(2)43)46-35(3,4)5)26-6-8-28-31-22(11-13-45-28)10-12-41-33(26)31;1-21-18-28-26(11-13-30(40)38(28)20-23-8-7-9-25(19-23)41-6)33(31(21)35(22(2)39)43-36(3,4)5)27-10-12-29-32-24(15-17-42-29)14-16-37-34(27)32/h6-10,12,14-17,34H,11,13,18H2,1-5H3;6-10,12,14-17,34H,11,13,18H2,1-5H3;7-14,16,18-19,35H,15,17,20H2,1-6H3/t2*34-;35-/m111/s1.

What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[(3-methoxyphenyl)methyl]-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)quinolin-2-one?

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[(3-methoxyphenyl)methyl]-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)quinolin-2-one has a molecular weight of 1892.01 g/mol, XLogP of 24.06, 19 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-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)quinolin-2-one;1-[(3-methoxyphenyl)methyl]-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)quinolin-2-one is sourced from PubChem (CID 158463304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).