4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid;4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoic acid;methane;methyl 4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoate
C86H83Cl6F3N6O14 — CID 159002029
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid;4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoic acid;methane;methyl 4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoate
SMILESC.COC(=O)CCC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1F.O=C(O)CCC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1F.O=C(O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1F
InChIInChI=1S/C30H29Cl2FN2O5.C29H27Cl2FN2O5.C26H23Cl2FN2O4.CH4/c1-38-27(37)10-9-25(36)20-8-7-18(12-24(20)33)35-14-17-11-19(35)13-26(17)39-15-21-29(34-40-30(21)16-5-6-16)28-22(31)3-2-4-23(28)32;30-21-2-1-3-22(31)27(21)28-20(29(39-33-28)15-4-5-15)14-38-25-12-18-10-16(25)13-34(18)17-6-7-19(23(32)11-17)24(35)8-9-26(36)37;27-19-2-1-3-20(28)23(19)24-18(25(35-30-24)13-4-5-13)12-34-22-10-16-8-14(22)11-31(16)15-6-7-17(26(32)33)21(29)9-15;/h2-4,7-8,12,16-17,19,26H,5-6,9-11,13-15H2,1H3;1-3,6-7,11,15-16,18,25H,4-5,8-10,12-14H2,(H,36,37);1-3,6-7,9,13-14,16,22H,4-5,8,10-12H2,(H,32,33);1H4/t17-,19-,26+;16-,18-,25+;14-,16-,22+;/m000./s1
InChIKeyJRLLHPLVZHKFMJ-DKBRTOQASA-N
MW1694.35 g/mol
LogP21.06
Rot. Bonds27
About 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid;4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoic acid;methane;methyl 4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoate
4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid;4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoic acid;methane;methyl 4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoate (PubChem CID 159002029) has the molecular formula C86H83Cl6F3N6O14 and a molecular weight of 1694.35 g/mol. Its IUPAC name is 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid;4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoic acid;methane;methyl 4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoate.
Molecular Properties
| Compound Name | 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid;4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoic acid;methane;methyl 4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoate |
|---|---|
| PubChem CID | 159002029 |
| Molecular Formula | C86H83Cl6F3N6O14 |
| Molecular Weight | 1694.35 g/mol |
| Exact Mass | 1690.41 |
| IUPAC Name | 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid;4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoic acid;methane;methyl 4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoate |
| SMILES | C.COC(=O)CCC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1F.O=C(O)CCC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1F.O=C(O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1F |
| InChI | InChI=1S/C30H29Cl2FN2O5.C29H27Cl2FN2O5.C26H23Cl2FN2O4.CH4/c1-38-27(37)10-9-25(36)20-8-7-18(12-24(20)33)35-14-17-11-19(35)13-26(17)39-15-21-29(34-40-30(21)16-5-6-16)28-22(31)3-2-4-23(28)32;30-21-2-1-3-22(31)27(21)28-20(29(39-33-28)15-4-5-15)14-38-25-12-18-10-16(25)13-34(18)17-6-7-19(23(32)11-17)24(35)8-9-26(36)37;27-19-2-1-3-20(28)23(19)24-18(25(35-30-24)13-4-5-13)12-34-22-10-16-8-14(22)11-31(16)15-6-7-17(26(32)33)21(29)9-15;/h2-4,7-8,12,16-17,19,26H,5-6,9-11,13-15H2,1H3;1-3,6-7,11,15-16,18,25H,4-5,8-10,12-14H2,(H,36,37);1-3,6-7,9,13-14,16,22H,4-5,8,10-12H2,(H,32,33);1H4/t17-,19-,26+;16-,18-,25+;14-,16-,22+;/m000./s1 |
| InChIKey | JRLLHPLVZHKFMJ-DKBRTOQASA-N |
| XLogP | 21.06 |
| TPSA | 250.54 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 115 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1694.35 |
| LogP ≤ 5 | 21.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid;4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoic acid;methane;methyl 4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoate?
The IUPAC name of 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid;4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoic acid;methane;methyl 4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoate (CID 159002029) is 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid;4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoic acid;methane;methyl 4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoate.
What is the SMILES notation for 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid;4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoic acid;methane;methyl 4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoate?
The canonical SMILES for 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid;4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoic acid;methane;methyl 4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoate is C.COC(=O)CCC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1F.O=C(O)CCC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1F.O=C(O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1F.
What is the InChIKey of 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid;4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoic acid;methane;methyl 4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoate?
The InChIKey is JRLLHPLVZHKFMJ-DKBRTOQASA-N. The full InChI is InChI=1S/C30H29Cl2FN2O5.C29H27Cl2FN2O5.C26H23Cl2FN2O4.CH4/c1-38-27(37)10-9-25(36)20-8-7-18(12-24(20)33)35-14-17-11-19(35)13-26(17)39-15-21-29(34-40-30(21)16-5-6-16)28-22(31)3-2-4-23(28)32;30-21-2-1-3-22(31)27(21)28-20(29(39-33-28)15-4-5-15)14-38-25-12-18-10-16(25)13-34(18)17-6-7-19(23(32)11-17)24(35)8-9-26(36)37;27-19-2-1-3-20(28)23(19)24-18(25(35-30-24)13-4-5-13)12-34-22-10-16-8-14(22)11-31(16)15-6-7-17(26(32)33)21(29)9-15;/h2-4,7-8,12,16-17,19,26H,5-6,9-11,13-15H2,1H3;1-3,6-7,11,15-16,18,25H,4-5,8-10,12-14H2,(H,36,37);1-3,6-7,9,13-14,16,22H,4-5,8,10-12H2,(H,32,33);1H4/t17-,19-,26+;16-,18-,25+;14-,16-,22+;/m000./s1.
What are the key properties of 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid;4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoic acid;methane;methyl 4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoate?
4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid;4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoic acid;methane;methyl 4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoate has a molecular weight of 1694.35 g/mol, XLogP of 21.06, 27 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid;4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoic acid;methane;methyl 4-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-4-oxobutanoate is sourced from PubChem (CID 159002029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159002029 — identifiers, structure, computed properties (public domain)
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