3-(1,3-benzoxazol-2-ylmethyl)-1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-chloro-4-pyridinyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-phenyl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one

C139H118Cl2F6N16O12 — CID 159052565

About 3-(1,3-benzoxazol-2-ylmethyl)-1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-chloro-4-pyridinyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-phenyl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one

3-(1,3-benzoxazol-2-ylmethyl)-1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-chloro-4-pyridinyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-phenyl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one (PubChem CID 159052565) has the molecular formula C139H118Cl2F6N16O12 and a molecular weight of 2389.47 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylmethyl)-1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-chloro-4-pyridinyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-phenyl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one.

Molecular Properties

• Compound Name: 3-(1,3-benzoxazol-2-ylmethyl)-1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-chloro-4-pyridinyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-phenyl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one
• PubChem CID: 159052565
• Molecular Formula: C139H118Cl2F6N16O12
• Molecular Weight: 2389.47 g/mol
• Exact Mass: 2386.84
• IUPAC Name: 3-(1,3-benzoxazol-2-ylmethyl)-1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-chloro-4-pyridinyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-phenyl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one
• SMILES: CN(C)c1ccc(C2N=C(Cc3nc4ccccc4o3)CC3=C2C(=O)CCC3)cc1.O=C1CCCC2=C1C(c1ccccc1)N=C(Cc1nc3ccccc3o1)C2.O=C1CCCC2=C1C(c1ccccc1Cl)N=C(Cc1nc3ccccc3o1)C2.O=C1CCCC2=C1C(c1ccncc1Cl)N=C(Cc1nc3ccccc3o1)C2.O=C1CCCC2=C1C(c1cnccc1C(F)(F)F)N=C(Cc1nc3ccccc3o1)C2.O=C1CCCC2=C1C(c1ncccc1C(F)(F)F)N=C(Cc1nc3ccccc3o1)C2
• InChI: InChI=1S/C25H25N3O2.C23H19ClN2O2.2C23H18F3N3O2.C23H20N2O2.C22H18ClN3O2/c1-28(2)19-12-10-16(11-13-19)25-24-17(6-5-8-21(24)29)14-18(26-25)15-23-27-20-7-3-4-9-22(20)30-23;24-17-8-2-1-7-16(17)23-22-14(6-5-10-19(22)27)12-15(25-23)13-21-26-18-9-3-4-11-20(18)28-21;24-23(25,26)15-6-4-10-27-21(15)22-20-13(5-3-8-17(20)30)11-14(28-22)12-19-29-16-7-1-2-9-18(16)31-19;24-23(25,26)16-8-9-27-12-15(16)22-21-13(4-3-6-18(21)30)10-14(28-22)11-20-29-17-5-1-2-7-19(17)31-20;26-19-11-6-9-16-13-17(14-21-25-18-10-4-5-12-20(18)27-21)24-23(22(16)19)15-7-2-1-3-8-15;23-16-12-24-9-8-15(16)22-21-13(4-3-6-18(21)27)10-14(25-22)11-20-26-17-5-1-2-7-19(17)28-20/h3-4,7,9-13,25H,5-6,8,14-15H2,1-2H3;1-4,7-9,11,23H,5-6,10,12-13H2;1-2,4,6-7,9-10,22H,3,5,8,11-12H2;1-2,5,7-9,12,22H,3-4,6,10-11H2;1-5,7-8,10,12,23H,6,9,11,13-14H2;1-2,5,7-9,12,22H,3-4,6,10-11H2
• InChIKey: JXLJJVRBPSFNBQ-UHFFFAOYSA-N
• XLogP: 31.63
• TPSA: 374.67 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2389.47
LogP ≤ 5	31.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylmethyl)-1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-chloro-4-pyridinyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-phenyl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one?

The IUPAC name of 3-(1,3-benzoxazol-2-ylmethyl)-1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-chloro-4-pyridinyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-phenyl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one (CID 159052565) is 3-(1,3-benzoxazol-2-ylmethyl)-1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-chloro-4-pyridinyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-phenyl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one.

What is the SMILES notation for 3-(1,3-benzoxazol-2-ylmethyl)-1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-chloro-4-pyridinyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-phenyl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one?

The canonical SMILES for 3-(1,3-benzoxazol-2-ylmethyl)-1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-chloro-4-pyridinyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-phenyl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one is CN(C)c1ccc(C2N=C(Cc3nc4ccccc4o3)CC3=C2C(=O)CCC3)cc1.O=C1CCCC2=C1C(c1ccccc1)N=C(Cc1nc3ccccc3o1)C2.O=C1CCCC2=C1C(c1ccccc1Cl)N=C(Cc1nc3ccccc3o1)C2.O=C1CCCC2=C1C(c1ccncc1Cl)N=C(Cc1nc3ccccc3o1)C2.O=C1CCCC2=C1C(c1cnccc1C(F)(F)F)N=C(Cc1nc3ccccc3o1)C2.O=C1CCCC2=C1C(c1ncccc1C(F)(F)F)N=C(Cc1nc3ccccc3o1)C2.

What is the InChIKey of 3-(1,3-benzoxazol-2-ylmethyl)-1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-chloro-4-pyridinyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-phenyl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one?

The InChIKey is JXLJJVRBPSFNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2.C23H19ClN2O2.2C23H18F3N3O2.C23H20N2O2.C22H18ClN3O2/c1-28(2)19-12-10-16(11-13-19)25-24-17(6-5-8-21(24)29)14-18(26-25)15-23-27-20-7-3-4-9-22(20)30-23;24-17-8-2-1-7-16(17)23-22-14(6-5-10-19(22)27)12-15(25-23)13-21-26-18-9-3-4-11-20(18)28-21;24-23(25,26)15-6-4-10-27-21(15)22-20-13(5-3-8-17(20)30)11-14(28-22)12-19-29-16-7-1-2-9-18(16)31-19;24-23(25,26)16-8-9-27-12-15(16)22-21-13(4-3-6-18(21)30)10-14(28-22)11-20-29-17-5-1-2-7-19(17)31-20;26-19-11-6-9-16-13-17(14-21-25-18-10-4-5-12-20(18)27-21)24-23(22(16)19)15-7-2-1-3-8-15;23-16-12-24-9-8-15(16)22-21-13(4-3-6-18(21)27)10-14(25-22)11-20-26-17-5-1-2-7-19(17)28-20/h3-4,7,9-13,25H,5-6,8,14-15H2,1-2H3;1-4,7-9,11,23H,5-6,10,12-13H2;1-2,4,6-7,9-10,22H,3,5,8,11-12H2;1-2,5,7-9,12,22H,3-4,6,10-11H2;1-5,7-8,10,12,23H,6,9,11,13-14H2;1-2,5,7-9,12,22H,3-4,6,10-11H2.

What are the key properties of 3-(1,3-benzoxazol-2-ylmethyl)-1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-chloro-4-pyridinyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-phenyl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one?

3-(1,3-benzoxazol-2-ylmethyl)-1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-chloro-4-pyridinyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-phenyl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one has a molecular weight of 2389.47 g/mol, XLogP of 31.63, 19 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzoxazol-2-ylmethyl)-1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-chloro-4-pyridinyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-phenyl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-[4-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-isoquinolin-8-one is sourced from PubChem (CID 159052565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).