(1S)-1-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-imidazol-1-yl-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-[ethyl(methyl)amino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[methyl(2-methylpropyl)amino]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C142H159Cl3N12O13 — CID 158154128

About (1S)-1-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-imidazol-1-yl-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-[ethyl(methyl)amino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[methyl(2-methylpropyl)amino]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-imidazol-1-yl-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-[ethyl(methyl)amino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[methyl(2-methylpropyl)amino]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 158154128) has the molecular formula C142H159Cl3N12O13 and a molecular weight of 2348.26 g/mol. Its IUPAC name is (1S)-1-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-imidazol-1-yl-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-[ethyl(methyl)amino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[methyl(2-methylpropyl)amino]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-imidazol-1-yl-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-[ethyl(methyl)amino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[methyl(2-methylpropyl)amino]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 158154128
• Molecular Formula: C142H159Cl3N12O13
• Molecular Weight: 2348.26 g/mol
• Exact Mass: 2345.12
• IUPAC Name: (1S)-1-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-imidazol-1-yl-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-[ethyl(methyl)amino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[methyl(2-methylpropyl)amino]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-n3ccnc3)ccc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(C)C)ccc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C)ccc2c1-c1ccc2c(c1Cl)NCCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N(C)CC(C)C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CCN(C)c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc2n1
• InChI: InChI=1S/C33H39N3O3.C31H35N3O3.C26H26ClN3O2.C26H29ClN2O3.C26H30ClNO2/c1-19(2)18-36(8)27-12-10-23-25(35-27)17-20(3)28(32(21(4)37)39-33(5,6)7)30(23)24-9-11-26-29-22(14-16-38-26)13-15-34-31(24)29;1-8-34(7)25-12-10-21-23(33-25)17-18(2)26(30(19(3)35)37-31(4,5)6)28(21)22-9-11-24-27-20(14-16-36-24)13-15-32-29(22)27;1-16-14-21-20(10-11-22(29-21)30-13-12-28-15-30)24(18-6-8-19(27)9-7-18)23(16)25(17(2)31)32-26(3,4)5;1-14-13-19-17(8-7-15(2)29-19)22(21(14)25(16(3)30)32-26(4,5)6)18-9-10-20-24(23(18)27)28-11-12-31-20;1-15(2)21-13-12-20-22(28-21)14-16(3)23(25(17(4)29)30-26(5,6)7)24(20)18-8-10-19(27)11-9-18/h9-13,15,17,19,32H,14,16,18H2,1-8H3;9-13,15,17,30H,8,14,16H2,1-7H3;6-15,25H,1-5H3;7-10,13,25,28H,11-12H2,1-6H3;8-15,25H,1-7H3/t32-;30-;3*25-/m11111/s1
• InChIKey: FVLYEGFSNMCZMY-IKYOGNHASA-N
• XLogP: 34.17
• TPSA: 285.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2348.26
LogP ≤ 5	34.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-imidazol-1-yl-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-[ethyl(methyl)amino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[methyl(2-methylpropyl)amino]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of (1S)-1-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-imidazol-1-yl-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-[ethyl(methyl)amino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[methyl(2-methylpropyl)amino]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 158154128) is (1S)-1-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-imidazol-1-yl-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-[ethyl(methyl)amino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[methyl(2-methylpropyl)amino]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for (1S)-1-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-imidazol-1-yl-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-[ethyl(methyl)amino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[methyl(2-methylpropyl)amino]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for (1S)-1-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-imidazol-1-yl-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-[ethyl(methyl)amino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[methyl(2-methylpropyl)amino]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-n3ccnc3)ccc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(C)C)ccc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C)ccc2c1-c1ccc2c(c1Cl)NCCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N(C)CC(C)C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CCN(C)c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc2n1.

What is the InChIKey of (1S)-1-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-imidazol-1-yl-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-[ethyl(methyl)amino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[methyl(2-methylpropyl)amino]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is FVLYEGFSNMCZMY-IKYOGNHASA-N. The full InChI is InChI=1S/C33H39N3O3.C31H35N3O3.C26H26ClN3O2.C26H29ClN2O3.C26H30ClNO2/c1-19(2)18-36(8)27-12-10-23-25(35-27)17-20(3)28(32(21(4)37)39-33(5,6)7)30(23)24-9-11-26-29-22(14-16-38-26)13-15-34-31(24)29;1-8-34(7)25-12-10-21-23(33-25)17-18(2)26(30(19(3)35)37-31(4,5)6)28(21)22-9-11-24-27-20(14-16-36-24)13-15-32-29(22)27;1-16-14-21-20(10-11-22(29-21)30-13-12-28-15-30)24(18-6-8-19(27)9-7-18)23(16)25(17(2)31)32-26(3,4)5;1-14-13-19-17(8-7-15(2)29-19)22(21(14)25(16(3)30)32-26(4,5)6)18-9-10-20-24(23(18)27)28-11-12-31-20;1-15(2)21-13-12-20-22(28-21)14-16(3)23(25(17(4)29)30-26(5,6)7)24(20)18-8-10-19(27)11-9-18/h9-13,15,17,19,32H,14,16,18H2,1-8H3;9-13,15,17,30H,8,14,16H2,1-7H3;6-15,25H,1-5H3;7-10,13,25,28H,11-12H2,1-6H3;8-15,25H,1-7H3/t32-;30-;3*25-/m11111/s1.

What are the key properties of (1S)-1-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-imidazol-1-yl-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-[ethyl(methyl)amino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[methyl(2-methylpropyl)amino]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

(1S)-1-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-imidazol-1-yl-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-[ethyl(methyl)amino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[methyl(2-methylpropyl)amino]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 2348.26 g/mol, XLogP of 34.17, 27 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-imidazol-1-yl-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-[ethyl(methyl)amino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[methyl(2-methylpropyl)amino]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 158154128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).