1-[(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(2S,3S)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2S,3R)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2R)-5-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone

C92H78Cl2F15N5O12 — CID 165093470

About 1-[(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(2S,3S)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2S,3R)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2R)-5-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone

1-[(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(2S,3S)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2S,3R)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2R)-5-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone (PubChem CID 165093470) has the molecular formula C92H78Cl2F15N5O12 and a molecular weight of 1801.53 g/mol. Its IUPAC name is 1-[(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(2S,3S)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2S,3R)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2R)-5-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(2S,3S)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2S,3R)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2R)-5-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone
• PubChem CID: 165093470
• Molecular Formula: C92H78Cl2F15N5O12
• Molecular Weight: 1801.53 g/mol
• Exact Mass: 1799.48
• IUPAC Name: 1-[(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(2S,3S)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2S,3R)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2R)-5-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone
• SMILES: CC(=O)c1cc(-c2ccc(Cl)cc2F)c2c(n1)[C@@H]1CC[C@H](C2)O1.CC(=O)c1cc(-c2ccc(Cl)cc2F)c2c(n1)[C@H]1CC[C@@H](C2)O1.CC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@@H](CC(F)(F)F)CC2.CC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@H](COC(F)F)[C@@H](C)C2.CC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@H](COC(F)F)[C@H](C)C2
• InChI: InChI=1S/2C19H17F4NO3.2C18H15ClFNO2.C18H14F5NO2/c2*1-9-5-14-13(12-4-3-11(20)6-15(12)21)7-16(10(2)25)24-18(14)27-17(9)8-26-19(22)23;2*1-9(22)16-8-13(12-4-2-10(19)6-15(12)20)14-7-11-3-5-17(23-11)18(14)21-16;1-9(25)16-7-14(12-4-2-10(19)6-15(12)20)13-5-3-11(8-18(21,22)23)26-17(13)24-16/h2*3-4,6-7,9,17,19H,5,8H2,1-2H3;2*2,4,6,8,11,17H,3,5,7H2,1H3;2,4,6-7,11H,3,5,8H2,1H3/t9-,17+;9-,17-;2*11-,17+;11-/m01101/s1
• InChIKey: XCHSOVXDNPQDDU-FDVSCDOFSA-N
• XLogP: 22.73
• TPSA: 214.41 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1801.53
LogP ≤ 5	22.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(2S,3S)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2S,3R)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2R)-5-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone?

The IUPAC name of 1-[(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(2S,3S)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2S,3R)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2R)-5-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone (CID 165093470) is 1-[(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(2S,3S)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2S,3R)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2R)-5-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone.

What is the SMILES notation for 1-[(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(2S,3S)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2S,3R)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2R)-5-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone?

The canonical SMILES for 1-[(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(2S,3S)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2S,3R)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2R)-5-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone is CC(=O)c1cc(-c2ccc(Cl)cc2F)c2c(n1)[C@@H]1CC[C@H](C2)O1.CC(=O)c1cc(-c2ccc(Cl)cc2F)c2c(n1)[C@H]1CC[C@@H](C2)O1.CC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@@H](CC(F)(F)F)CC2.CC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@H](COC(F)F)[C@@H](C)C2.CC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@H](COC(F)F)[C@H](C)C2.

What is the InChIKey of 1-[(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(2S,3S)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2S,3R)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2R)-5-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone?

The InChIKey is XCHSOVXDNPQDDU-FDVSCDOFSA-N. The full InChI is InChI=1S/2C19H17F4NO3.2C18H15ClFNO2.C18H14F5NO2/c2*1-9-5-14-13(12-4-3-11(20)6-15(12)21)7-16(10(2)25)24-18(14)27-17(9)8-26-19(22)23;2*1-9(22)16-8-13(12-4-2-10(19)6-15(12)20)14-7-11-3-5-17(23-11)18(14)21-16;1-9(25)16-7-14(12-4-2-10(19)6-15(12)20)13-5-3-11(8-18(21,22)23)26-17(13)24-16/h2*3-4,6-7,9,17,19H,5,8H2,1-2H3;2*2,4,6,8,11,17H,3,5,7H2,1H3;2,4,6-7,11H,3,5,8H2,1H3/t9-,17+;9-,17-;2*11-,17+;11-/m01101/s1.

What are the key properties of 1-[(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(2S,3S)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2S,3R)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2R)-5-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone?

1-[(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(2S,3S)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2S,3R)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2R)-5-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone has a molecular weight of 1801.53 g/mol, XLogP of 22.73, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone;1-[(2S,3S)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2S,3R)-2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone;1-[(2R)-5-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethanone is sourced from PubChem (CID 165093470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).