[(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate

C82H75Cl4N19O15 — CID 163456883

About [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate

[(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate (PubChem CID 163456883) has the molecular formula C82H75Cl4N19O15 and a molecular weight of 1708.43 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate
• PubChem CID: 163456883
• Molecular Formula: C82H75Cl4N19O15
• Molecular Weight: 1708.43 g/mol
• Exact Mass: 1705.44
• IUPAC Name: [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ccc3c(c2)CCC(=O)N3)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc3c(c2)COC(=O)N3)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc3c(c2)OCC(=O)N3)nnn1C)c1ccccc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc3c(c2)OCC(=O)N3)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C21H20ClN5O3.C21H19ClN4O4.2C20H18ClN5O4/c1-12(15-4-3-9-23-21(15)22)30-19(29)11-17-20(25-26-27(17)2)14-5-7-16-13(10-14)6-8-18(28)24-16;1-12(14-5-3-4-6-15(14)22)30-20(28)10-17-21(24-25-26(17)2)13-7-8-16-18(9-13)29-11-19(27)23-16;1-11(14-4-3-7-22-19(14)21)30-17(27)9-16-18(24-25-26(16)2)12-5-6-15-13(8-12)10-29-20(28)23-15;1-11(13-4-3-7-22-20(13)21)30-18(28)9-15-19(24-25-26(15)2)12-5-6-14-16(8-12)29-10-17(27)23-14/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H,24,28);3-9,12H,10-11H2,1-2H3,(H,23,27);3-8,11H,9-10H2,1-2H3,(H,23,28);3-8,11H,9-10H2,1-2H3,(H,23,27)/t2*12-;2*11-/m1111/s1
• InChIKey: BLFRPMASJMSTDF-PUDGPOQSSA-N
• XLogP: 12.72
• TPSA: 410.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1708.43
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

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-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate?

The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate (CID 163456883) is [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate.

What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate?

The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc3c(c2)CCC(=O)N3)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc3c(c2)COC(=O)N3)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc3c(c2)OCC(=O)N3)nnn1C)c1ccccc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc3c(c2)OCC(=O)N3)nnn1C)c1cccnc1Cl.

What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate?

The InChIKey is BLFRPMASJMSTDF-PUDGPOQSSA-N. The full InChI is InChI=1S/C21H20ClN5O3.C21H19ClN4O4.2C20H18ClN5O4/c1-12(15-4-3-9-23-21(15)22)30-19(29)11-17-20(25-26-27(17)2)14-5-7-16-13(10-14)6-8-18(28)24-16;1-12(14-5-3-4-6-15(14)22)30-20(28)10-17-21(24-25-26(17)2)13-7-8-16-18(9-13)29-11-19(27)23-16;1-11(14-4-3-7-22-19(14)21)30-17(27)9-16-18(24-25-26(16)2)12-5-6-15-13(8-12)10-29-20(28)23-15;1-11(13-4-3-7-22-20(13)21)30-18(28)9-15-19(24-25-26(15)2)12-5-6-14-16(8-12)29-10-17(27)23-14/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H,24,28);3-9,12H,10-11H2,1-2H3,(H,23,27);3-8,11H,9-10H2,1-2H3,(H,23,28);3-8,11H,9-10H2,1-2H3,(H,23,27)/t2*12-;2*11-/m1111/s1.

What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate?

[(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate has a molecular weight of 1708.43 g/mol, XLogP of 12.72, 20 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chlorophenyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-1,4-benzoxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)triazol-4-yl]acetate is sourced from PubChem (CID 163456883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).