6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2-oxazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[2-[(2R,4S)-6-chloro-4-(2-hydroxyethylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;2-[2-[[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;N-[3-[2-(6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

C105H107Cl4F3N10O21 — CID 163696710

About 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2-oxazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[2-[(2R,4S)-6-chloro-4-(2-hydroxyethylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;2-[2-[[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;N-[3-[2-(6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2-oxazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[2-[(2R,4S)-6-chloro-4-(2-hydroxyethylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;2-[2-[[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;N-[3-[2-(6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (PubChem CID 163696710) has the molecular formula C105H107Cl4F3N10O21 and a molecular weight of 2043.87 g/mol. Its IUPAC name is 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2-oxazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[2-[(2R,4S)-6-chloro-4-(2-hydroxyethylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;2-[2-[[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;N-[3-[2-(6-fluoro-4-hydroxy-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: 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2-oxazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[2-[(2R,4S)-6-chloro-4-(2-hydroxyethylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;2-[2-[[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;N-[3-[2-(6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
• PubChem CID: 163696710
• Molecular Formula: C105H107Cl4F3N10O21
• Molecular Weight: 2043.87 g/mol
• Exact Mass: 2040.63
• IUPAC Name: 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2-oxazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[2-[(2R,4S)-6-chloro-4-(2-hydroxyethylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;2-[2-[[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;N-[3-[2-(6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
• SMILES: Cc1cc(OCC(=O)NC23CC(NC(=O)C4CN(C(=O)c5ccno5)c5cc(Cl)ccc5O4)(C2)C3)ccc1Cl.Cc1cc(OCC(=O)NC23CC(NC(=O)N4CCc5ccccc5C4CC(=O)O)(C2)C3)ccc1Cl.Cc1ccc(OCC(=O)NC23CC(CC(=O)C4CC(O)c5cc(F)ccc5O4)(C2)C3)cc1F.Cc1ccc(OCC(=O)NC23CC(CC(=O)[C@H]4C[C@H](NCCO)c5cc(Cl)ccc5O4)(C2)C3)cc1F
• InChI: InChI=1S/C27H24Cl2N4O6.C27H30ClFN2O5.C26H28ClN3O5.C25H25F2NO5/c1-15-8-17(3-4-18(15)29)37-11-23(34)31-26-12-27(13-26,14-26)32-24(35)22-10-33(25(36)21-6-7-30-39-21)19-9-16(28)2-5-20(19)38-22;1-16-2-4-18(9-20(16)29)35-12-25(34)31-27-13-26(14-27,15-27)11-22(33)24-10-21(30-6-7-32)19-8-17(28)3-5-23(19)36-24;1-16-10-18(6-7-20(16)27)35-12-22(31)28-25-13-26(14-25,15-25)29-24(34)30-9-8-17-4-2-3-5-19(17)21(30)11-23(32)33;1-14-2-4-16(7-18(14)27)32-10-23(31)28-25-11-24(12-25,13-25)9-20(30)22-8-19(29)17-6-15(26)3-5-21(17)33-22/h2-9,22H,10-14H2,1H3,(H,31,34)(H,32,35);2-5,8-9,21,24,30,32H,6-7,10-15H2,1H3,(H,31,34);2-7,10,21H,8-9,11-15H2,1H3,(H,28,31)(H,29,34)(H,32,33);2-7,19,22,29H,8-13H2,1H3,(H,28,31)/t;21-,24+,26?,27?;;/m.0../s1
• InChIKey: JXORXSHMXZQWJB-CZAYPJLVSA-N
• XLogP: 14.46
• TPSA: 412.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2043.87
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

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-(1,2-oxazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[2-[(2R,4S)-6-chloro-4-(2-hydroxyethylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;2-[2-[[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;N-[3-[2-(6-fluoro-4-hydroxy-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 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2-oxazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[2-[(2R,4S)-6-chloro-4-(2-hydroxyethylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;2-[2-[[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;N-[3-[2-(6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (CID 163696710) is 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2-oxazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[2-[(2R,4S)-6-chloro-4-(2-hydroxyethylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;2-[2-[[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;N-[3-[2-(6-fluoro-4-hydroxy-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 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2-oxazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[2-[(2R,4S)-6-chloro-4-(2-hydroxyethylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;2-[2-[[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;N-[3-[2-(6-fluoro-4-hydroxy-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 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2-oxazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[2-[(2R,4S)-6-chloro-4-(2-hydroxyethylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;2-[2-[[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;N-[3-[2-(6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide is Cc1cc(OCC(=O)NC23CC(NC(=O)C4CN(C(=O)c5ccno5)c5cc(Cl)ccc5O4)(C2)C3)ccc1Cl.Cc1cc(OCC(=O)NC23CC(NC(=O)N4CCc5ccccc5C4CC(=O)O)(C2)C3)ccc1Cl.Cc1ccc(OCC(=O)NC23CC(CC(=O)C4CC(O)c5cc(F)ccc5O4)(C2)C3)cc1F.Cc1ccc(OCC(=O)NC23CC(CC(=O)[C@H]4C[C@H](NCCO)c5cc(Cl)ccc5O4)(C2)C3)cc1F.

What is the InChIKey of 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2-oxazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[2-[(2R,4S)-6-chloro-4-(2-hydroxyethylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;2-[2-[[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;N-[3-[2-(6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The InChIKey is JXORXSHMXZQWJB-CZAYPJLVSA-N. The full InChI is InChI=1S/C27H24Cl2N4O6.C27H30ClFN2O5.C26H28ClN3O5.C25H25F2NO5/c1-15-8-17(3-4-18(15)29)37-11-23(34)31-26-12-27(13-26,14-26)32-24(35)22-10-33(25(36)21-6-7-30-39-21)19-9-16(28)2-5-20(19)38-22;1-16-2-4-18(9-20(16)29)35-12-25(34)31-27-13-26(14-27,15-27)11-22(33)24-10-21(30-6-7-32)19-8-17(28)3-5-23(19)36-24;1-16-10-18(6-7-20(16)27)35-12-22(31)28-25-13-26(14-25,15-25)29-24(34)30-9-8-17-4-2-3-5-19(17)21(30)11-23(32)33;1-14-2-4-16(7-18(14)27)32-10-23(31)28-25-11-24(12-25,13-25)9-20(30)22-8-19(29)17-6-15(26)3-5-21(17)33-22/h2-9,22H,10-14H2,1H3,(H,31,34)(H,32,35);2-5,8-9,21,24,30,32H,6-7,10-15H2,1H3,(H,31,34);2-7,10,21H,8-9,11-15H2,1H3,(H,28,31)(H,29,34)(H,32,33);2-7,19,22,29H,8-13H2,1H3,(H,28,31)/t;21-,24+,26?,27?;;/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-(1,2-oxazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[2-[(2R,4S)-6-chloro-4-(2-hydroxyethylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;2-[2-[[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;N-[3-[2-(6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2-oxazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[2-[(2R,4S)-6-chloro-4-(2-hydroxyethylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;2-[2-[[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;N-[3-[2-(6-fluoro-4-hydroxy-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 2043.87 g/mol, XLogP of 14.46, 31 rotatable bonds, 10 hydrogen bond donors, and 22 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-(1,2-oxazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-[3-[2-[(2R,4S)-6-chloro-4-(2-hydroxyethylamino)-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;2-[2-[[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;N-[3-[2-(6-fluoro-4-hydroxy-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 163696710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).