[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)triazol-4-yl]acetate

C81H75Cl4FN22O14 — CID 163843113

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)triazol-4-yl]acetate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)triazol-4-yl]acetate (PubChem CID 163843113) has the molecular formula C81H75Cl4FN22O14 and a molecular weight of 1741.44 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)triazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)triazol-4-yl]acetate
• PubChem CID: 163843113
• Molecular Formula: C81H75Cl4FN22O14
• Molecular Weight: 1741.44 g/mol
• Exact Mass: 1738.46
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)triazol-4-yl]acetate
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ccc3c(c2)CCCC(=O)N3)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc3c(c2F)CCC(=O)N3)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2cnc3c(c2)OCC(=O)N3)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C22H22ClN5O3.C21H19ClFN5O3.2C19H17ClN6O4/c1-13(16-6-4-10-24-22(16)23)31-20(30)12-18-21(26-27-28(18)2)15-8-9-17-14(11-15)5-3-7-19(29)25-17;1-11(12-4-3-9-24-21(12)22)31-18(30)10-16-20(26-27-28(16)2)14-5-7-15-13(19(14)23)6-8-17(29)25-15;1-10(11-4-3-7-21-18(11)20)30-16(28)8-14-17(24-25-26(14)2)12-5-6-13-19(23-12)29-9-15(27)22-13;1-10(12-4-3-5-21-18(12)20)30-16(28)7-13-17(24-25-26(13)2)11-6-14-19(22-8-11)23-15(27)9-29-14/h4,6,8-11,13H,3,5,7,12H2,1-2H3,(H,25,29);3-5,7,9,11H,6,8,10H2,1-2H3,(H,25,29);3-7,10H,8-9H2,1-2H3,(H,22,27);3-6,8,10H,7,9H2,1-2H3,(H,22,23,27)/t13-;11-;2*10-/m1111/s1
• InChIKey: ONTMBVWHVSFKDJ-JVSXFCABSA-N
• XLogP: 11.26
• TPSA: 440.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1741.44
LogP ≤ 5	11.26
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-chloro-3-pyridinyl)ethyl] 2-[5-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)triazol-4-yl]acetate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)triazol-4-yl]acetate (CID 163843113) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)triazol-4-yl]acetate.

What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)triazol-4-yl]acetate?

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)triazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc3c(c2)CCCC(=O)N3)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc3c(c2F)CCC(=O)N3)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2cnc3c(c2)OCC(=O)N3)nnn1C)c1cccnc1Cl.

What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)triazol-4-yl]acetate?

The InChIKey is ONTMBVWHVSFKDJ-JVSXFCABSA-N. The full InChI is InChI=1S/C22H22ClN5O3.C21H19ClFN5O3.2C19H17ClN6O4/c1-13(16-6-4-10-24-22(16)23)31-20(30)12-18-21(26-27-28(18)2)15-8-9-17-14(11-15)5-3-7-19(29)25-17;1-11(12-4-3-9-24-21(12)22)31-18(30)10-16-20(26-27-28(16)2)14-5-7-15-13(19(14)23)6-8-17(29)25-15;1-10(11-4-3-7-21-18(11)20)30-16(28)8-14-17(24-25-26(14)2)12-5-6-13-19(23-12)29-9-15(27)22-13;1-10(12-4-3-5-21-18(12)20)30-16(28)7-13-17(24-25-26(13)2)11-6-14-19(22-8-11)23-15(27)9-29-14/h4,6,8-11,13H,3,5,7,12H2,1-2H3,(H,25,29);3-5,7,9,11H,6,8,10H2,1-2H3,(H,25,29);3-7,10H,8-9H2,1-2H3,(H,22,27);3-6,8,10H,7,9H2,1-2H3,(H,22,23,27)/t13-;11-;2*10-/m1111/s1.

What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)triazol-4-yl]acetate?

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)triazol-4-yl]acetate has a molecular weight of 1741.44 g/mol, XLogP of 11.26, 20 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)triazol-4-yl]acetate is sourced from PubChem (CID 163843113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).