[(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydropyrido[3,2-d][1,3]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-3-methyltriazol-4-yl]acetate

C84H81Cl3FN21O15 — CID 163696484

About [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydropyrido[3,2-d][1,3]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-3-methyltriazol-4-yl]acetate

[(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydropyrido[3,2-d][1,3]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-3-methyltriazol-4-yl]acetate (PubChem CID 163696484) has the molecular formula C84H81Cl3FN21O15 and a molecular weight of 1750.06 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydropyrido[3,2-d][1,3]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-3-methyltriazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydropyrido[3,2-d][1,3]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-3-methyltriazol-4-yl]acetate
• PubChem CID: 163696484
• Molecular Formula: C84H81Cl3FN21O15
• Molecular Weight: 1750.06 g/mol
• Exact Mass: 1747.53
• IUPAC Name: [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydropyrido[3,2-d][1,3]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-3-methyltriazol-4-yl]acetate
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ccc3c(c2)C(C)(C)OC(=O)N3)nnn1C)c1cccnc1F.C[C@@H](OC(=O)Cc1c(-c2ccc3c(c2)CCC(=O)N3)nnn1C)c1ccccc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)COC(=O)N3)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OC(C)(C)C(=O)N3)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C22H21ClN4O3.C22H22FN5O4.C21H21ClN6O4.C19H17ClN6O4/c1-13(16-5-3-4-6-17(16)23)30-21(29)12-19-22(25-26-27(19)2)15-7-9-18-14(11-15)8-10-20(28)24-18;1-12(14-6-5-9-24-20(14)23)31-18(29)11-17-19(26-27-28(17)4)13-7-8-16-15(10-13)22(2,3)32-21(30)25-16;1-11(12-6-5-9-23-18(12)22)31-16(29)10-15-17(26-27-28(15)4)13-7-8-14-19(24-13)32-21(2,3)20(30)25-14;1-10(11-4-3-7-21-18(11)20)30-16(27)8-15-17(24-25-26(15)2)13-6-5-12-14(22-13)9-29-19(28)23-12/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,24,28);5-10,12H,11H2,1-4H3,(H,25,30);5-9,11H,10H2,1-4H3,(H,25,30);3-7,10H,8-9H2,1-2H3,(H,23,28)/t13-;12-;11-;10-/m1111/s1
• InChIKey: JXKFNEBHIOWYLT-NADGQZMZSA-N
• XLogP: 13.24
• TPSA: 436.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1750.06
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydropyrido[3,2-d][1,3]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-3-methyltriazol-4-yl]acetate?

The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydropyrido[3,2-d][1,3]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-3-methyltriazol-4-yl]acetate (CID 163696484) is [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydropyrido[3,2-d][1,3]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-3-methyltriazol-4-yl]acetate.

What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydropyrido[3,2-d][1,3]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-3-methyltriazol-4-yl]acetate?

The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydropyrido[3,2-d][1,3]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-3-methyltriazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc3c(c2)C(C)(C)OC(=O)N3)nnn1C)c1cccnc1F.C[C@@H](OC(=O)Cc1c(-c2ccc3c(c2)CCC(=O)N3)nnn1C)c1ccccc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)COC(=O)N3)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OC(C)(C)C(=O)N3)nnn1C)c1cccnc1Cl.

What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydropyrido[3,2-d][1,3]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-3-methyltriazol-4-yl]acetate?

The InChIKey is JXKFNEBHIOWYLT-NADGQZMZSA-N. The full InChI is InChI=1S/C22H21ClN4O3.C22H22FN5O4.C21H21ClN6O4.C19H17ClN6O4/c1-13(16-5-3-4-6-17(16)23)30-21(29)12-19-22(25-26-27(19)2)15-7-9-18-14(11-15)8-10-20(28)24-18;1-12(14-6-5-9-24-20(14)23)31-18(29)11-17-19(26-27-28(17)4)13-7-8-16-15(10-13)22(2,3)32-21(30)25-16;1-11(12-6-5-9-23-18(12)22)31-16(29)10-15-17(26-27-28(15)4)13-7-8-14-19(24-13)32-21(2,3)20(30)25-14;1-10(11-4-3-7-21-18(11)20)30-16(27)8-15-17(24-25-26(15)2)13-6-5-12-14(22-13)9-29-19(28)23-12/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,24,28);5-10,12H,11H2,1-4H3,(H,25,30);5-9,11H,10H2,1-4H3,(H,25,30);3-7,10H,8-9H2,1-2H3,(H,23,28)/t13-;12-;11-;10-/m1111/s1.

What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydropyrido[3,2-d][1,3]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-3-methyltriazol-4-yl]acetate?

[(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydropyrido[3,2-d][1,3]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-3-methyltriazol-4-yl]acetate has a molecular weight of 1750.06 g/mol, XLogP of 13.24, 20 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydropyrido[3,2-d][1,3]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 163696484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).