N-[3-[2-(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;6-chloro-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-[2-(2-methoxyethoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide;N-[(2S)-4-[2-[6-chloro-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

C107H116Cl5F4N11O21 — CID 163993857

About N-[3-[2-(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;6-chloro-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-[2-(2-methoxyethoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide;N-[(2S)-4-[2-[6-chloro-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

N-[3-[2-(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;6-chloro-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-[2-(2-methoxyethoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide;N-[(2S)-4-[2-[6-chloro-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (PubChem CID 163993857) has the molecular formula C107H116Cl5F4N11O21 and a molecular weight of 2145.42 g/mol. Its IUPAC name is N-[3-[2-(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;6-chloro-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-[2-(2-methoxyethoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide;N-[(2S)-4-[2-[6-chloro-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-[2-(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;6-chloro-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-[2-(2-methoxyethoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide;N-[(2S)-4-[2-[6-chloro-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
• PubChem CID: 163993857
• Molecular Formula: C107H116Cl5F4N11O21
• Molecular Weight: 2145.42 g/mol
• Exact Mass: 2141.67
• IUPAC Name: N-[3-[2-(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;6-chloro-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-[2-(2-methoxyethoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide;N-[(2S)-4-[2-[6-chloro-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
• SMILES: CC(=O)N1CC(C(=O)CC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)Oc2ccc(Cl)cc21.CC(F)c1cnc(C(=O)NC23CCC(NC(=O)[C@H]4C[C@@H](O)c5cc(Cl)ccc5O4)(CC2)CC3)cn1.CNC1CC(C(=O)CC23CCC(NC(=O)COc4ccc(C)c(F)c4)(CC2)[C@@H](O)C3)Oc2ccc(Cl)cc21.COCCOCC(=O)N1CC(C(=O)NC23CC(NC(=O)COc4ccc(C)c(F)c4)(C2)C3)Oc2ccc(Cl)cc21
• InChI: InChI=1S/C29H34ClFN2O5.C28H31ClFN3O7.C25H23Cl2FN2O5.C25H28ClFN4O4/c1-17-3-5-19(12-21(17)31)37-16-27(36)33-29-9-7-28(8-10-29,15-26(29)35)14-23(34)25-13-22(32-2)20-11-18(30)4-6-24(20)38-25;1-17-3-5-19(10-20(17)30)39-12-24(34)31-27-14-28(15-27,16-27)32-26(36)23-11-33(25(35)13-38-8-7-37-2)21-9-18(29)4-6-22(21)40-23;1-14(31)30-9-22(35-21-5-2-15(26)6-19(21)30)20(32)8-24-11-25(12-24,13-24)29-23(33)10-34-16-3-4-17(27)18(28)7-16;1-14(27)17-12-29-18(13-28-17)22(33)30-24-4-7-25(8-5-24,9-6-24)31-23(34)21-11-19(32)16-10-15(26)2-3-20(16)35-21/h3-6,11-12,22,25-26,32,35H,7-10,13-16H2,1-2H3,(H,33,36);3-6,9-10,23H,7-8,11-16H2,1-2H3,(H,31,34)(H,32,36);2-7,22H,8-13H2,1H3,(H,29,33);2-3,10,12-14,19,21,32H,4-9,11H2,1H3,(H,30,33)(H,31,34)/t22?,25?,26-,28?,29?;;;14?,19-,21-,24?,25?/m0..1/s1
• InChIKey: UCZFYAQKINLJQW-PTGRAAFVSA-N
• XLogP: 15.01
• TPSA: 410.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2145.42
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;6-chloro-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-[2-(2-methoxyethoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide;N-[(2S)-4-[2-[6-chloro-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The IUPAC name of N-[3-[2-(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;6-chloro-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-[2-(2-methoxyethoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide;N-[(2S)-4-[2-[6-chloro-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (CID 163993857) is N-[3-[2-(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;6-chloro-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-[2-(2-methoxyethoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide;N-[(2S)-4-[2-[6-chloro-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide.

What is the SMILES notation for N-[3-[2-(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;6-chloro-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-[2-(2-methoxyethoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide;N-[(2S)-4-[2-[6-chloro-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The canonical SMILES for N-[3-[2-(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;6-chloro-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-[2-(2-methoxyethoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide;N-[(2S)-4-[2-[6-chloro-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide is CC(=O)N1CC(C(=O)CC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)Oc2ccc(Cl)cc21.CC(F)c1cnc(C(=O)NC23CCC(NC(=O)[C@H]4C[C@@H](O)c5cc(Cl)ccc5O4)(CC2)CC3)cn1.CNC1CC(C(=O)CC23CCC(NC(=O)COc4ccc(C)c(F)c4)(CC2)[C@@H](O)C3)Oc2ccc(Cl)cc21.COCCOCC(=O)N1CC(C(=O)NC23CC(NC(=O)COc4ccc(C)c(F)c4)(C2)C3)Oc2ccc(Cl)cc21.

What is the InChIKey of N-[3-[2-(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;6-chloro-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-[2-(2-methoxyethoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide;N-[(2S)-4-[2-[6-chloro-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The InChIKey is UCZFYAQKINLJQW-PTGRAAFVSA-N. The full InChI is InChI=1S/C29H34ClFN2O5.C28H31ClFN3O7.C25H23Cl2FN2O5.C25H28ClFN4O4/c1-17-3-5-19(12-21(17)31)37-16-27(36)33-29-9-7-28(8-10-29,15-26(29)35)14-23(34)25-13-22(32-2)20-11-18(30)4-6-24(20)38-25;1-17-3-5-19(10-20(17)30)39-12-24(34)31-27-14-28(15-27,16-27)32-26(36)23-11-33(25(35)13-38-8-7-37-2)21-9-18(29)4-6-22(21)40-23;1-14(31)30-9-22(35-21-5-2-15(26)6-19(21)30)20(32)8-24-11-25(12-24,13-24)29-23(33)10-34-16-3-4-17(27)18(28)7-16;1-14(27)17-12-29-18(13-28-17)22(33)30-24-4-7-25(8-5-24,9-6-24)31-23(34)21-11-19(32)16-10-15(26)2-3-20(16)35-21/h3-6,11-12,22,25-26,32,35H,7-10,13-16H2,1-2H3,(H,33,36);3-6,9-10,23H,7-8,11-16H2,1-2H3,(H,31,34)(H,32,36);2-7,22H,8-13H2,1H3,(H,29,33);2-3,10,12-14,19,21,32H,4-9,11H2,1H3,(H,30,33)(H,31,34)/t22?,25?,26-,28?,29?;;;14?,19-,21-,24?,25?/m0..1/s1.

What are the key properties of N-[3-[2-(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;6-chloro-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-[2-(2-methoxyethoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide;N-[(2S)-4-[2-[6-chloro-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

N-[3-[2-(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;6-chloro-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-[2-(2-methoxyethoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide;N-[(2S)-4-[2-[6-chloro-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide has a molecular weight of 2145.42 g/mol, XLogP of 15.01, 31 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;6-chloro-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-[2-(2-methoxyethoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide;N-[(2S)-4-[2-[6-chloro-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide is sourced from PubChem (CID 163993857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).