7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-7,8-dihydroisoquinolin-1-amine;6-(4-fluoro-3-methylphenyl)-1-methyl-7-quinolin-6-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-amine

C87H69ClF4N12O2S — CID 158456674

About 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-7,8-dihydroisoquinolin-1-amine;6-(4-fluoro-3-methylphenyl)-1-methyl-7-quinolin-6-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-amine

7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-7,8-dihydroisoquinolin-1-amine;6-(4-fluoro-3-methylphenyl)-1-methyl-7-quinolin-6-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-amine (PubChem CID 158456674) has the molecular formula C87H69ClF4N12O2S and a molecular weight of 1458.10 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-7,8-dihydroisoquinolin-1-amine;6-(4-fluoro-3-methylphenyl)-1-methyl-7-quinolin-6-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-amine.

Molecular Properties

• Compound Name: 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-7,8-dihydroisoquinolin-1-amine;6-(4-fluoro-3-methylphenyl)-1-methyl-7-quinolin-6-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-amine
• PubChem CID: 158456674
• Molecular Formula: C87H69ClF4N12O2S
• Molecular Weight: 1458.10 g/mol
• Exact Mass: 1456.50
• IUPAC Name: 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-7,8-dihydroisoquinolin-1-amine;6-(4-fluoro-3-methylphenyl)-1-methyl-7-quinolin-6-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-amine
• SMILES: Cc1cc(-c2nc3c(cc2-c2ccc4ncccc4c2)N(C)CCO3)ccc1F.Cc1cc(-c2nc3c(cc2-c2ccc4ncsc4c2)N(C)CCO3)ccc1F.Cc1cc(-c2ncccc2-c2ccc3ccnc(N)c3c2)ccc1F.Nc1nccc2c1CC(c1cccnc1-c1ccc(F)c(Cl)c1)C=C2
• InChI: InChI=1S/C24H20FN3O.C22H18FN3OS.C21H16FN3.C20H15ClFN3/c1-15-12-18(5-7-20(15)25)23-19(14-22-24(27-23)29-11-10-28(22)2)16-6-8-21-17(13-16)4-3-9-26-21;1-13-9-15(3-5-17(13)23)21-16(11-19-22(25-21)27-8-7-26(19)2)14-4-6-18-20(10-14)28-12-24-18;1-13-11-16(6-7-19(13)22)20-17(3-2-9-24-20)15-5-4-14-8-10-25-21(23)18(14)12-15;21-17-11-14(5-6-18(17)22)19-15(2-1-8-24-19)13-4-3-12-7-9-25-20(23)16(12)10-13/h3-9,12-14H,10-11H2,1-2H3;3-6,9-12H,7-8H2,1-2H3;2-12H,1H3,(H2,23,25);1-9,11,13H,10H2,(H2,23,25)
• InChIKey: HEQQTPCWIYCYSG-UHFFFAOYSA-N
• XLogP: 20.41
• TPSA: 180.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.10
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-7,8-dihydroisoquinolin-1-amine;6-(4-fluoro-3-methylphenyl)-1-methyl-7-quinolin-6-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-amine?

The IUPAC name of 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-7,8-dihydroisoquinolin-1-amine;6-(4-fluoro-3-methylphenyl)-1-methyl-7-quinolin-6-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-amine (CID 158456674) is 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-7,8-dihydroisoquinolin-1-amine;6-(4-fluoro-3-methylphenyl)-1-methyl-7-quinolin-6-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-amine.

What is the SMILES notation for 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-7,8-dihydroisoquinolin-1-amine;6-(4-fluoro-3-methylphenyl)-1-methyl-7-quinolin-6-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-amine?

The canonical SMILES for 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-7,8-dihydroisoquinolin-1-amine;6-(4-fluoro-3-methylphenyl)-1-methyl-7-quinolin-6-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-amine is Cc1cc(-c2nc3c(cc2-c2ccc4ncccc4c2)N(C)CCO3)ccc1F.Cc1cc(-c2nc3c(cc2-c2ccc4ncsc4c2)N(C)CCO3)ccc1F.Cc1cc(-c2ncccc2-c2ccc3ccnc(N)c3c2)ccc1F.Nc1nccc2c1CC(c1cccnc1-c1ccc(F)c(Cl)c1)C=C2.

What is the InChIKey of 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-7,8-dihydroisoquinolin-1-amine;6-(4-fluoro-3-methylphenyl)-1-methyl-7-quinolin-6-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-amine?

The InChIKey is HEQQTPCWIYCYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O.C22H18FN3OS.C21H16FN3.C20H15ClFN3/c1-15-12-18(5-7-20(15)25)23-19(14-22-24(27-23)29-11-10-28(22)2)16-6-8-21-17(13-16)4-3-9-26-21;1-13-9-15(3-5-17(13)23)21-16(11-19-22(25-21)27-8-7-26(19)2)14-4-6-18-20(10-14)28-12-24-18;1-13-11-16(6-7-19(13)22)20-17(3-2-9-24-20)15-5-4-14-8-10-25-21(23)18(14)12-15;21-17-11-14(5-6-18(17)22)19-15(2-1-8-24-19)13-4-3-12-7-9-25-20(23)16(12)10-13/h3-9,12-14H,10-11H2,1-2H3;3-6,9-12H,7-8H2,1-2H3;2-12H,1H3,(H2,23,25);1-9,11,13H,10H2,(H2,23,25).

What are the key properties of 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-7,8-dihydroisoquinolin-1-amine;6-(4-fluoro-3-methylphenyl)-1-methyl-7-quinolin-6-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-amine?

7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-7,8-dihydroisoquinolin-1-amine;6-(4-fluoro-3-methylphenyl)-1-methyl-7-quinolin-6-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-amine has a molecular weight of 1458.10 g/mol, XLogP of 20.41, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-7,8-dihydroisoquinolin-1-amine;6-(4-fluoro-3-methylphenyl)-1-methyl-7-quinolin-6-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-amine is sourced from PubChem (CID 158456674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).