tert-butyl 2-[(2S)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;tert-butyl 2-[2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[(5-methyl-2-pyridinyl)oxy]acetamide;N-[3-[2-(6-fluoro-4-methoxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

C114H128Cl3F4N9O24 — CID 163775223

About tert-butyl 2-[(2S)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;tert-butyl 2-[2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[(5-methyl-2-pyridinyl)oxy]acetamide;N-[3-[2-(6-fluoro-4-methoxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

tert-butyl 2-[(2S)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;tert-butyl 2-[2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[(5-methyl-2-pyridinyl)oxy]acetamide;N-[3-[2-(6-fluoro-4-methoxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (PubChem CID 163775223) has the molecular formula C114H128Cl3F4N9O24 and a molecular weight of 2190.67 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;tert-butyl 2-[2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[(5-methyl-2-pyridinyl)oxy]acetamide;N-[3-[2-(6-fluoro-4-methoxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;tert-butyl 2-[2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[(5-methyl-2-pyridinyl)oxy]acetamide;N-[3-[2-(6-fluoro-4-methoxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
• PubChem CID: 163775223
• Molecular Formula: C114H128Cl3F4N9O24
• Molecular Weight: 2190.67 g/mol
• Exact Mass: 2187.81
• IUPAC Name: tert-butyl 2-[(2S)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;tert-butyl 2-[2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[(5-methyl-2-pyridinyl)oxy]acetamide;N-[3-[2-(6-fluoro-4-methoxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
• SMILES: COC1CC(C(=O)CC23CC(NC(=O)COc4ccc(C)c(F)c4)(C2)C3)Oc2ccc(F)cc21.Cc1ccc(OCC(=O)NC23CC(CC(=O)[C@H]4CC(=O)c5cc(Cl)ccc5O4)(C2)C3)nc1.Cc1ccc2c(c1)N(CC(=O)OC(C)(C)C)CC(C(=O)NC13CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC1)[C@@H](O)C3)O2.Cc1ccc2c(c1)N(CC(=O)OC(C)(C)C)C[C@@H](C(=O)NC13CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC1)[C@@H](O)C3)O2
• InChI: InChI=1S/2C32H39ClFN3O7.C26H27F2NO5.C24H23ClN2O5/c2*1-19-5-8-24-23(13-19)37(17-28(40)44-30(2,3)4)16-25(43-24)29(41)36-31-9-11-32(12-10-31,26(38)15-31)35-27(39)18-42-20-6-7-21(33)22(34)14-20;1-15-3-5-17(8-19(15)28)33-11-24(31)29-26-12-25(13-26,14-26)10-20(30)23-9-22(32-2)18-7-16(27)4-6-21(18)34-23;1-14-2-5-22(26-9-14)31-10-21(30)27-24-11-23(12-24,13-24)8-18(29)20-7-17(28)16-6-15(25)3-4-19(16)32-20/h2*5-8,13-14,25-26,38H,9-12,15-18H2,1-4H3,(H,35,39)(H,36,41);3-8,22-23H,9-14H2,1-2H3,(H,29,31);2-6,9,20H,7-8,10-13H2,1H3,(H,27,30)/t25?,26-,31?,32?;25-,26-,31?,32?;;20-,23?,24?/m00.1/s1
• InChIKey: MJVMUDWEECOBNK-VJUZFFPYSA-N
• XLogP: 15.29
• TPSA: 421.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2190.67
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;tert-butyl 2-[2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[(5-methyl-2-pyridinyl)oxy]acetamide;N-[3-[2-(6-fluoro-4-methoxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The IUPAC name of tert-butyl 2-[(2S)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;tert-butyl 2-[2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[(5-methyl-2-pyridinyl)oxy]acetamide;N-[3-[2-(6-fluoro-4-methoxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (CID 163775223) is tert-butyl 2-[(2S)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;tert-butyl 2-[2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[(5-methyl-2-pyridinyl)oxy]acetamide;N-[3-[2-(6-fluoro-4-methoxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide.

What is the SMILES notation for tert-butyl 2-[(2S)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;tert-butyl 2-[2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[(5-methyl-2-pyridinyl)oxy]acetamide;N-[3-[2-(6-fluoro-4-methoxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The canonical SMILES for tert-butyl 2-[(2S)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;tert-butyl 2-[2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[(5-methyl-2-pyridinyl)oxy]acetamide;N-[3-[2-(6-fluoro-4-methoxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide is COC1CC(C(=O)CC23CC(NC(=O)COc4ccc(C)c(F)c4)(C2)C3)Oc2ccc(F)cc21.Cc1ccc(OCC(=O)NC23CC(CC(=O)[C@H]4CC(=O)c5cc(Cl)ccc5O4)(C2)C3)nc1.Cc1ccc2c(c1)N(CC(=O)OC(C)(C)C)CC(C(=O)NC13CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC1)[C@@H](O)C3)O2.Cc1ccc2c(c1)N(CC(=O)OC(C)(C)C)C[C@@H](C(=O)NC13CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC1)[C@@H](O)C3)O2.

What is the InChIKey of tert-butyl 2-[(2S)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;tert-butyl 2-[2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[(5-methyl-2-pyridinyl)oxy]acetamide;N-[3-[2-(6-fluoro-4-methoxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The InChIKey is MJVMUDWEECOBNK-VJUZFFPYSA-N. The full InChI is InChI=1S/2C32H39ClFN3O7.C26H27F2NO5.C24H23ClN2O5/c2*1-19-5-8-24-23(13-19)37(17-28(40)44-30(2,3)4)16-25(43-24)29(41)36-31-9-11-32(12-10-31,26(38)15-31)35-27(39)18-42-20-6-7-21(33)22(34)14-20;1-15-3-5-17(8-19(15)28)33-11-24(31)29-26-12-25(13-26,14-26)10-20(30)23-9-22(32-2)18-7-16(27)4-6-21(18)34-23;1-14-2-5-22(26-9-14)31-10-21(30)27-24-11-23(12-24,13-24)8-18(29)20-7-17(28)16-6-15(25)3-4-19(16)32-20/h2*5-8,13-14,25-26,38H,9-12,15-18H2,1-4H3,(H,35,39)(H,36,41);3-8,22-23H,9-14H2,1-2H3,(H,29,31);2-6,9,20H,7-8,10-13H2,1H3,(H,27,30)/t25?,26-,31?,32?;25-,26-,31?,32?;;20-,23?,24?/m00.1/s1.

What are the key properties of tert-butyl 2-[(2S)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;tert-butyl 2-[2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[(5-methyl-2-pyridinyl)oxy]acetamide;N-[3-[2-(6-fluoro-4-methoxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

tert-butyl 2-[(2S)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;tert-butyl 2-[2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[(5-methyl-2-pyridinyl)oxy]acetamide;N-[3-[2-(6-fluoro-4-methoxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide has a molecular weight of 2190.67 g/mol, XLogP of 15.29, 31 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;tert-butyl 2-[2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamoyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]acetate;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[(5-methyl-2-pyridinyl)oxy]acetamide;N-[3-[2-(6-fluoro-4-methoxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide is sourced from PubChem (CID 163775223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).