(7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid;ethyl 6-(5-chloro-2-hydroxy-4-methoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (7R)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;ethyl 6-(5-chloro-4-methoxy-2-phenylmethoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;methyl (7R)-2-chloro-3-(2-ethylsulfanylethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;methyl (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate

C126H140Cl6N6O36S3 — CID 161323644

About (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid;ethyl 6-(5-chloro-2-hydroxy-4-methoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (7R)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;ethyl 6-(5-chloro-4-methoxy-2-phenylmethoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;methyl (7R)-2-chloro-3-(2-ethylsulfanylethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;methyl (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate

(7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid;ethyl 6-(5-chloro-2-hydroxy-4-methoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (7R)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;ethyl 6-(5-chloro-4-methoxy-2-phenylmethoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;methyl (7R)-2-chloro-3-(2-ethylsulfanylethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;methyl (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate (PubChem CID 161323644) has the molecular formula C126H140Cl6N6O36S3 and a molecular weight of 2623.43 g/mol. Its IUPAC name is (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid;ethyl 6-(5-chloro-2-hydroxy-4-methoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (7R)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;ethyl 6-(5-chloro-4-methoxy-2-phenylmethoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;methyl (7R)-2-chloro-3-(2-ethylsulfanylethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;methyl (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate.

Molecular Properties

• Compound Name: (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid;ethyl 6-(5-chloro-2-hydroxy-4-methoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (7R)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;ethyl 6-(5-chloro-4-methoxy-2-phenylmethoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;methyl (7R)-2-chloro-3-(2-ethylsulfanylethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;methyl (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
• PubChem CID: 161323644
• Molecular Formula: C126H140Cl6N6O36S3
• Molecular Weight: 2623.43 g/mol
• Exact Mass: 2618.66
• IUPAC Name: (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid;ethyl 6-(5-chloro-2-hydroxy-4-methoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (7R)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;ethyl 6-(5-chloro-4-methoxy-2-phenylmethoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;methyl (7R)-2-chloro-3-(2-ethylsulfanylethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;methyl (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
• SMILES: CC(C)[C@@H]1COc2cc(O)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21.CCOC(=O)c1cn([C@@H](COS(C)(=O)=O)C(C)C)c(-c2cc(Cl)c(OC)cc2O)cc1=O.CCOC(=O)c1cn([C@@H](COS(C)(=O)=O)C(C)C)c(-c2cc(Cl)c(OC)cc2OCc2ccccc2)cc1=O.CCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OC)cc1OC[C@H]2C(C)C.CCSCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)OC)cn1[C@H](C(C)C)CO2.COC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(O)cc1OC[C@H]2C(C)C
• InChI: InChI=1S/C28H32ClNO8S.C22H26ClNO5S.C21H26ClNO8S.C20H22ClNO5.C18H18ClNO5.C17H16ClNO5/c1-6-36-28(32)21-15-30(24(18(2)3)17-38-39(5,33)34)23(13-25(21)31)20-12-22(29)27(35-4)14-26(20)37-16-19-10-8-7-9-11-19;1-5-30-7-6-28-21-10-20-14(8-16(21)23)17-9-19(25)15(22(26)27-4)11-24(17)18(12-29-20)13(2)3;1-6-30-21(26)14-10-23(17(12(2)3)11-31-32(5,27)28)16(8-18(14)24)13-7-15(22)20(29-4)9-19(13)25;1-5-26-20(24)13-9-22-15(7-17(13)23)12-6-14(21)19(25-4)8-18(12)27-10-16(22)11(2)3;1-9(2)14-8-25-17-6-16(22)12(19)4-10(17)13-5-15(21)11(7-20(13)14)18(23)24-3;1-8(2)13-7-24-16-5-15(21)11(18)3-9(16)12-4-14(20)10(17(22)23)6-19(12)13/h7-15,18,24H,6,16-17H2,1-5H3;8-11,13,18H,5-7,12H2,1-4H3;7-10,12,17,25H,6,11H2,1-5H3;6-9,11,16H,5,10H2,1-4H3;4-7,9,14,22H,8H2,1-3H3;3-6,8,13,21H,7H2,1-2H3,(H,22,23)/t24-;18-;17-;16-;14-;13-/m000000/s1
• InChIKey: VKMCHKCTSNJOEB-JDXZEMBNSA-N
• XLogP: 23.37
• TPSA: 531.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 42
• Rotatable Bonds: 36
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2623.43
LogP ≤ 5	23.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid;ethyl 6-(5-chloro-2-hydroxy-4-methoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (7R)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;ethyl 6-(5-chloro-4-methoxy-2-phenylmethoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;methyl (7R)-2-chloro-3-(2-ethylsulfanylethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;methyl (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?

The IUPAC name of (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid;ethyl 6-(5-chloro-2-hydroxy-4-methoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (7R)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;ethyl 6-(5-chloro-4-methoxy-2-phenylmethoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;methyl (7R)-2-chloro-3-(2-ethylsulfanylethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;methyl (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate (CID 161323644) is (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid;ethyl 6-(5-chloro-2-hydroxy-4-methoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (7R)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;ethyl 6-(5-chloro-4-methoxy-2-phenylmethoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;methyl (7R)-2-chloro-3-(2-ethylsulfanylethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;methyl (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate.

What is the SMILES notation for (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid;ethyl 6-(5-chloro-2-hydroxy-4-methoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (7R)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;ethyl 6-(5-chloro-4-methoxy-2-phenylmethoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;methyl (7R)-2-chloro-3-(2-ethylsulfanylethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;methyl (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?

The canonical SMILES for (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid;ethyl 6-(5-chloro-2-hydroxy-4-methoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (7R)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;ethyl 6-(5-chloro-4-methoxy-2-phenylmethoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;methyl (7R)-2-chloro-3-(2-ethylsulfanylethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;methyl (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate is CC(C)[C@@H]1COc2cc(O)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21.CCOC(=O)c1cn([C@@H](COS(C)(=O)=O)C(C)C)c(-c2cc(Cl)c(OC)cc2O)cc1=O.CCOC(=O)c1cn([C@@H](COS(C)(=O)=O)C(C)C)c(-c2cc(Cl)c(OC)cc2OCc2ccccc2)cc1=O.CCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OC)cc1OC[C@H]2C(C)C.CCSCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)OC)cn1[C@H](C(C)C)CO2.COC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(O)cc1OC[C@H]2C(C)C.

What is the InChIKey of (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid;ethyl 6-(5-chloro-2-hydroxy-4-methoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (7R)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;ethyl 6-(5-chloro-4-methoxy-2-phenylmethoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;methyl (7R)-2-chloro-3-(2-ethylsulfanylethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;methyl (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?

The InChIKey is VKMCHKCTSNJOEB-JDXZEMBNSA-N. The full InChI is InChI=1S/C28H32ClNO8S.C22H26ClNO5S.C21H26ClNO8S.C20H22ClNO5.C18H18ClNO5.C17H16ClNO5/c1-6-36-28(32)21-15-30(24(18(2)3)17-38-39(5,33)34)23(13-25(21)31)20-12-22(29)27(35-4)14-26(20)37-16-19-10-8-7-9-11-19;1-5-30-7-6-28-21-10-20-14(8-16(21)23)17-9-19(25)15(22(26)27-4)11-24(17)18(12-29-20)13(2)3;1-6-30-21(26)14-10-23(17(12(2)3)11-31-32(5,27)28)16(8-18(14)24)13-7-15(22)20(29-4)9-19(13)25;1-5-26-20(24)13-9-22-15(7-17(13)23)12-6-14(21)19(25-4)8-18(12)27-10-16(22)11(2)3;1-9(2)14-8-25-17-6-16(22)12(19)4-10(17)13-5-15(21)11(7-20(13)14)18(23)24-3;1-8(2)13-7-24-16-5-15(21)11(18)3-9(16)12-4-14(20)10(17(22)23)6-19(12)13/h7-15,18,24H,6,16-17H2,1-5H3;8-11,13,18H,5-7,12H2,1-4H3;7-10,12,17,25H,6,11H2,1-5H3;6-9,11,16H,5,10H2,1-4H3;4-7,9,14,22H,8H2,1-3H3;3-6,8,13,21H,7H2,1-2H3,(H,22,23)/t24-;18-;17-;16-;14-;13-/m000000/s1.

What are the key properties of (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid;ethyl 6-(5-chloro-2-hydroxy-4-methoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (7R)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;ethyl 6-(5-chloro-4-methoxy-2-phenylmethoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;methyl (7R)-2-chloro-3-(2-ethylsulfanylethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;methyl (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?

(7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid;ethyl 6-(5-chloro-2-hydroxy-4-methoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (7R)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;ethyl 6-(5-chloro-4-methoxy-2-phenylmethoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;methyl (7R)-2-chloro-3-(2-ethylsulfanylethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;methyl (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate has a molecular weight of 2623.43 g/mol, XLogP of 23.37, 36 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid;ethyl 6-(5-chloro-2-hydroxy-4-methoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (7R)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;ethyl 6-(5-chloro-4-methoxy-2-phenylmethoxyphenyl)-1-[(2R)-3-methyl-1-methylsulfonyloxybutan-2-yl]-4-oxopyridine-3-carboxylate;methyl (7R)-2-chloro-3-(2-ethylsulfanylethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate;methyl (7R)-2-chloro-3-hydroxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate is sourced from PubChem (CID 161323644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).