6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[(4E)-6-fluoro-4-hydroxyimino-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide

C105H101Cl5F5N11O22 — CID 172971777

About 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[(4E)-6-fluoro-4-hydroxyimino-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide

6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[(4E)-6-fluoro-4-hydroxyimino-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide (PubChem CID 172971777) has the molecular formula C105H101Cl5F5N11O22 and a molecular weight of 2141.27 g/mol. Its IUPAC name is 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[(4E)-6-fluoro-4-hydroxyimino-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide.

Molecular Properties

• Compound Name: 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[(4E)-6-fluoro-4-hydroxyimino-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide
• PubChem CID: 172971777
• Molecular Formula: C105H101Cl5F5N11O22
• Molecular Weight: 2141.27 g/mol
• Exact Mass: 2137.55
• IUPAC Name: 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[(4E)-6-fluoro-4-hydroxyimino-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide
• SMILES: CC(F)(F)c1ccc(OCC(=O)NC23CC(CC(=O)[C@@H]4C[C@H](O)c5cc(Cl)ccc5O4)(C2)C3)cn1.Cc1cc(OCC(=O)NC23CC(NC(=O)C4CN(C(=O)c5cnoc5C)c5cc(Cl)ccc5O4)(C2)C3)ccc1Cl.Cc1ccc2c(c1)N(C(=O)C1CCOC1)CC(C(=O)NC13CC(NC(=O)COc4ccc(Cl)c(F)c4)(C1)C3)O2.O=C(COc1ccc(Cl)c(F)c1)NC12CC(CC(=O)C3C/C(=N\O)c4cc(F)ccc4O3)(C1)C2
• InChI: InChI=1S/C28H26Cl2N4O6.C28H29ClFN3O6.C25H25ClF2N2O5.C24H21ClF2N2O5/c1-15-7-18(4-5-20(15)30)38-11-24(35)32-27-12-28(13-27,14-27)33-25(36)23-10-34(26(37)19-9-31-40-16(19)2)21-8-17(29)3-6-22(21)39-23;1-16-2-5-22-21(8-16)33(26(36)17-6-7-37-11-17)10-23(39-22)25(35)32-28-13-27(14-28,15-28)31-24(34)12-38-18-3-4-19(29)20(30)9-18;1-23(27,28)21-5-3-15(9-29-21)34-10-22(33)30-25-11-24(12-25,13-25)8-18(32)20-7-17(31)16-6-14(26)2-4-19(16)35-20;25-16-3-2-14(6-17(16)27)33-9-22(31)28-24-10-23(11-24,12-24)8-19(30)21-7-18(29-32)15-5-13(26)1-4-20(15)34-21/h3-9,23H,10-14H2,1-2H3,(H,32,35)(H,33,36);2-5,8-9,17,23H,6-7,10-15H2,1H3,(H,31,34)(H,32,35);2-6,9,17,20,31H,7-8,10-13H2,1H3,(H,30,33);1-6,21,32H,7-12H2,(H,28,31)/b;;;29-18+/t;;17-,20-,24?,25?;/m..0./s1
• InChIKey: BRBBKHGBDHDITJ-PZNSKDLMSA-N
• XLogP: 15.03
• TPSA: 424.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2141.27
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[(4E)-6-fluoro-4-hydroxyimino-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide?

The IUPAC name of 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[(4E)-6-fluoro-4-hydroxyimino-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide (CID 172971777) is 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[(4E)-6-fluoro-4-hydroxyimino-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide.

What is the SMILES notation for 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[(4E)-6-fluoro-4-hydroxyimino-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide?

The canonical SMILES for 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[(4E)-6-fluoro-4-hydroxyimino-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide is CC(F)(F)c1ccc(OCC(=O)NC23CC(CC(=O)[C@@H]4C[C@H](O)c5cc(Cl)ccc5O4)(C2)C3)cn1.Cc1cc(OCC(=O)NC23CC(NC(=O)C4CN(C(=O)c5cnoc5C)c5cc(Cl)ccc5O4)(C2)C3)ccc1Cl.Cc1ccc2c(c1)N(C(=O)C1CCOC1)CC(C(=O)NC13CC(NC(=O)COc4ccc(Cl)c(F)c4)(C1)C3)O2.O=C(COc1ccc(Cl)c(F)c1)NC12CC(CC(=O)C3C/C(=N\O)c4cc(F)ccc4O3)(C1)C2.

What is the InChIKey of 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[(4E)-6-fluoro-4-hydroxyimino-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide?

The InChIKey is BRBBKHGBDHDITJ-PZNSKDLMSA-N. The full InChI is InChI=1S/C28H26Cl2N4O6.C28H29ClFN3O6.C25H25ClF2N2O5.C24H21ClF2N2O5/c1-15-7-18(4-5-20(15)30)38-11-24(35)32-27-12-28(13-27,14-27)33-25(36)23-10-34(26(37)19-9-31-40-16(19)2)21-8-17(29)3-6-22(21)39-23;1-16-2-5-22-21(8-16)33(26(36)17-6-7-37-11-17)10-23(39-22)25(35)32-28-13-27(14-28,15-28)31-24(34)12-38-18-3-4-19(29)20(30)9-18;1-23(27,28)21-5-3-15(9-29-21)34-10-22(33)30-25-11-24(12-25,13-25)8-18(32)20-7-17(31)16-6-14(26)2-4-19(16)35-20;25-16-3-2-14(6-17(16)27)33-9-22(31)28-24-10-23(11-24,12-24)8-19(30)21-7-18(29-32)15-5-13(26)1-4-20(15)34-21/h3-9,23H,10-14H2,1-2H3,(H,32,35)(H,33,36);2-5,8-9,17,23H,6-7,10-15H2,1H3,(H,31,34)(H,32,35);2-6,9,17,20,31H,7-8,10-13H2,1H3,(H,30,33);1-6,21,32H,7-12H2,(H,28,31)/b;;;29-18+/t;;17-,20-,24?,25?;/m..0./s1.

What are the key properties of 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[(4E)-6-fluoro-4-hydroxyimino-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide?

6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[(4E)-6-fluoro-4-hydroxyimino-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide has a molecular weight of 2141.27 g/mol, XLogP of 15.03, 29 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[(4E)-6-fluoro-4-hydroxyimino-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide is sourced from PubChem (CID 172971777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).