1-[[3-(difluoromethyl)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;7-methyl-1-[(1-methylindazol-4-yl)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-1-[(1-methylindazol-5-yl)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

C110H106F2N10O12 — CID 158756861

About 1-[[3-(difluoromethyl)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;7-methyl-1-[(1-methylindazol-4-yl)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-1-[(1-methylindazol-5-yl)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-(difluoromethyl)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;7-methyl-1-[(1-methylindazol-4-yl)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-1-[(1-methylindazol-5-yl)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 158756861) has the molecular formula C110H106F2N10O12 and a molecular weight of 1798.11 g/mol. Its IUPAC name is 1-[[3-(difluoromethyl)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;7-methyl-1-[(1-methylindazol-4-yl)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-1-[(1-methylindazol-5-yl)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-(difluoromethyl)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;7-methyl-1-[(1-methylindazol-4-yl)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-1-[(1-methylindazol-5-yl)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: 158756861
• Molecular Formula: C110H106F2N10O12
• Molecular Weight: 1798.11 g/mol
• Exact Mass: 1796.80
• IUPAC Name: 1-[[3-(difluoromethyl)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;7-methyl-1-[(1-methylindazol-4-yl)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-1-[(1-methylindazol-5-yl)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)n2Cc2ccc3c(cnn3C)c2)c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(=O)n2Cc2cccc(C(F)F)c2)c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(=O)n2Cc2cccc3c2cnn3C)c1-c1ccc2c3c(ccnc13)CCO2
• InChI: InChI=1S/2C37H36N4O4.C36H34F2N2O4/c1-21-17-29-26(9-12-31(43)41(29)20-23-7-10-28-25(18-23)19-39-40(28)6)34(32(21)36(22(2)42)45-37(3,4)5)27-8-11-30-33-24(14-16-44-30)13-15-38-35(27)33;1-21-18-29-25(11-13-31(43)41(29)20-24-8-7-9-28-27(24)19-39-40(28)6)34(32(21)36(22(2)42)45-37(3,4)5)26-10-12-30-33-23(15-17-44-30)14-16-38-35(26)33;1-20-17-27-25(10-12-29(42)40(27)19-22-7-6-8-24(18-22)35(37)38)32(30(20)34(21(2)41)44-36(3,4)5)26-9-11-28-31-23(14-16-43-28)13-15-39-33(26)31/h7-13,15,17-19,36H,14,16,20H2,1-6H3;7-14,16,18-19,36H,15,17,20H2,1-6H3;6-13,15,17-18,34-35H,14,16,19H2,1-5H3/t2*36-;34-/m111/s1
• InChIKey: IOEIOLDGSVVRIO-OSMFZSAYSA-N
• XLogP: 21.57
• TPSA: 246.90 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1798.11
LogP ≤ 5	21.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethyl)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;7-methyl-1-[(1-methylindazol-4-yl)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-1-[(1-methylindazol-5-yl)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-(difluoromethyl)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;7-methyl-1-[(1-methylindazol-4-yl)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-1-[(1-methylindazol-5-yl)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 158756861) is 1-[[3-(difluoromethyl)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;7-methyl-1-[(1-methylindazol-4-yl)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-1-[(1-methylindazol-5-yl)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-(difluoromethyl)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;7-methyl-1-[(1-methylindazol-4-yl)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-1-[(1-methylindazol-5-yl)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-(difluoromethyl)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;7-methyl-1-[(1-methylindazol-4-yl)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-1-[(1-methylindazol-5-yl)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)n2Cc2ccc3c(cnn3C)c2)c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(=O)n2Cc2cccc(C(F)F)c2)c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(=O)n2Cc2cccc3c2cnn3C)c1-c1ccc2c3c(ccnc13)CCO2.

What is the InChIKey of 1-[[3-(difluoromethyl)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;7-methyl-1-[(1-methylindazol-4-yl)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-1-[(1-methylindazol-5-yl)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 IOEIOLDGSVVRIO-OSMFZSAYSA-N. The full InChI is InChI=1S/2C37H36N4O4.C36H34F2N2O4/c1-21-17-29-26(9-12-31(43)41(29)20-23-7-10-28-25(18-23)19-39-40(28)6)34(32(21)36(22(2)42)45-37(3,4)5)27-8-11-30-33-24(14-16-44-30)13-15-38-35(27)33;1-21-18-29-25(11-13-31(43)41(29)20-24-8-7-9-28-27(24)19-39-40(28)6)34(32(21)36(22(2)42)45-37(3,4)5)26-10-12-30-33-23(15-17-44-30)14-16-38-35(26)33;1-20-17-27-25(10-12-29(42)40(27)19-22-7-6-8-24(18-22)35(37)38)32(30(20)34(21(2)41)44-36(3,4)5)26-9-11-28-31-23(14-16-43-28)13-15-39-33(26)31/h7-13,15,17-19,36H,14,16,20H2,1-6H3;7-14,16,18-19,36H,15,17,20H2,1-6H3;6-13,15,17-18,34-35H,14,16,19H2,1-5H3/t2*36-;34-/m111/s1.

What are the key properties of 1-[[3-(difluoromethyl)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;7-methyl-1-[(1-methylindazol-4-yl)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-1-[(1-methylindazol-5-yl)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-(difluoromethyl)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;7-methyl-1-[(1-methylindazol-4-yl)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-1-[(1-methylindazol-5-yl)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 1798.11 g/mol, XLogP of 21.57, 19 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(difluoromethyl)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;7-methyl-1-[(1-methylindazol-4-yl)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-1-[(1-methylindazol-5-yl)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 158756861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).