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

C104H103F3N6O14S — CID 159403498

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

1-(cyclopropylmethyl)-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;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1-[(3-methylsulfonylphenyl)methyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 159403498) has the molecular formula C104H103F3N6O14S and a molecular weight of 1750.06 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-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;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1-[(3-methylsulfonylphenyl)methyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-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;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1-[(3-methylsulfonylphenyl)methyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 159403498
• Molecular Formula: C104H103F3N6O14S
• Molecular Weight: 1750.06 g/mol
• Exact Mass: 1748.72
• IUPAC Name: 1-(cyclopropylmethyl)-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;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1-[(3-methylsulfonylphenyl)methyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[3-(trifluoromethyl)phenyl]methoxy]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)n2CC2CC2)c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(=O)n2Cc2cccc(S(C)(=O)=O)c2)c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(OCc3cccc(C(F)(F)F)c3)ccc2c1-c1ccc2c3c(ccnc13)CCO2
• InChI: InChI=1S/C36H33F3N2O4.C36H36N2O6S.C32H34N2O4/c1-20-17-27-25(10-12-29(41-27)44-19-22-7-6-8-24(18-22)36(37,38)39)32(30(20)34(21(2)42)45-35(3,4)5)26-9-11-28-31-23(14-16-43-28)13-15-40-33(26)31;1-21-18-28-26(11-13-30(40)38(28)20-23-8-7-9-25(19-23)45(6,41)42)33(31(21)35(22(2)39)44-36(3,4)5)27-10-12-29-32-24(15-17-43-29)14-16-37-34(27)32;1-18-16-24-22(9-11-26(36)34(24)17-20-6-7-20)29(27(18)31(19(2)35)38-32(3,4)5)23-8-10-25-28-21(13-15-37-25)12-14-33-30(23)28/h6-13,15,17-18,34H,14,16,19H2,1-5H3;7-14,16,18-19,35H,15,17,20H2,1-6H3;8-12,14,16,20,31H,6-7,13,15,17H2,1-5H3/t34-;35-;31-/m111/s1
• InChIKey: LNQRZYVUIMOKOD-NEBYXFSLSA-N
• XLogP: 21.41
• TPSA: 245.52 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1750.06
LogP ≤ 5	21.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(cyclopropylmethyl)-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;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1-[(3-methylsulfonylphenyl)methyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 159403498) is 1-(cyclopropylmethyl)-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;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1-[(3-methylsulfonylphenyl)methyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

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

The canonical SMILES for 1-(cyclopropylmethyl)-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;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1-[(3-methylsulfonylphenyl)methyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[3-(trifluoromethyl)phenyl]methoxy]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)n2CC2CC2)c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(=O)n2Cc2cccc(S(C)(=O)=O)c2)c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(OCc3cccc(C(F)(F)F)c3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.

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

The InChIKey is LNQRZYVUIMOKOD-NEBYXFSLSA-N. The full InChI is InChI=1S/C36H33F3N2O4.C36H36N2O6S.C32H34N2O4/c1-20-17-27-25(10-12-29(41-27)44-19-22-7-6-8-24(18-22)36(37,38)39)32(30(20)34(21(2)42)45-35(3,4)5)26-9-11-28-31-23(14-16-43-28)13-15-40-33(26)31;1-21-18-28-26(11-13-30(40)38(28)20-23-8-7-9-25(19-23)45(6,41)42)33(31(21)35(22(2)39)44-36(3,4)5)27-10-12-29-32-24(15-17-43-29)14-16-37-34(27)32;1-18-16-24-22(9-11-26(36)34(24)17-20-6-7-20)29(27(18)31(19(2)35)38-32(3,4)5)23-8-10-25-28-21(13-15-37-25)12-14-33-30(23)28/h6-13,15,17-18,34H,14,16,19H2,1-5H3;7-14,16,18-19,35H,15,17,20H2,1-6H3;8-12,14,16,20,31H,6-7,13,15,17H2,1-5H3/t34-;35-;31-/m111/s1.

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

1-(cyclopropylmethyl)-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;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1-[(3-methylsulfonylphenyl)methyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 1750.06 g/mol, XLogP of 21.41, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-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;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1-[(3-methylsulfonylphenyl)methyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 159403498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).