N-[3-[2-[6-chloro-4-[(3,3-difluorocyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)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-(4-fluoro-3-methylphenoxy)acetamide;(2R,4R)-6,7-difluoro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;methyl 2-[(2S)-6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate

C105H106Cl3F8N7O20 — CID 163928846

About N-[3-[2-[6-chloro-4-[(3,3-difluorocyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)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-(4-fluoro-3-methylphenoxy)acetamide;(2R,4R)-6,7-difluoro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;methyl 2-[(2S)-6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate

N-[3-[2-[6-chloro-4-[(3,3-difluorocyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)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-(4-fluoro-3-methylphenoxy)acetamide;(2R,4R)-6,7-difluoro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;methyl 2-[(2S)-6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate (PubChem CID 163928846) has the molecular formula C105H106Cl3F8N7O20 and a molecular weight of 2044.37 g/mol. Its IUPAC name is N-[3-[2-[6-chloro-4-[(3,3-difluorocyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)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-(4-fluoro-3-methylphenoxy)acetamide;(2R,4R)-6,7-difluoro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;methyl 2-[(2S)-6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

• Compound Name: N-[3-[2-[6-chloro-4-[(3,3-difluorocyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)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-(4-fluoro-3-methylphenoxy)acetamide;(2R,4R)-6,7-difluoro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;methyl 2-[(2S)-6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate
• PubChem CID: 163928846
• Molecular Formula: C105H106Cl3F8N7O20
• Molecular Weight: 2044.37 g/mol
• Exact Mass: 2041.64
• IUPAC Name: N-[3-[2-[6-chloro-4-[(3,3-difluorocyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)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-(4-fluoro-3-methylphenoxy)acetamide;(2R,4R)-6,7-difluoro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;methyl 2-[(2S)-6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate
• SMILES: COC(=O)CN1C[C@@H](C(=O)CC23CC(NC(=O)COc4ccc(C)c(F)c4)(C2)C3)Oc2ccc(Cl)cc21.Cc1cc(OCC(=O)NC23CC(CC(=O)[C@@H]4C[C@H](O)c5cc(Cl)ccc5O4)(C2)C3)ccc1F.Cc1cc(OCC(=O)NC23CC(NC(=O)[C@H]4C[C@@H](O)c5cc(F)c(F)cc5O4)(C2)C3)ccc1F.Cc1ccc(OCC(=O)NC23CC(CC(=O)C4CC(NC5CC(F)(F)C5)c5cc(Cl)ccc5O4)(C2)C3)cc1F
• InChI: InChI=1S/C29H30ClF3N2O4.C27H28ClFN2O6.C25H25ClFNO5.C24H23F3N2O5/c1-16-2-4-19(7-21(16)31)38-12-26(37)35-28-13-27(14-28,15-28)11-23(36)25-8-22(34-18-9-29(32,33)10-18)20-6-17(30)3-5-24(20)39-25;1-16-3-5-18(8-19(16)29)36-12-24(33)30-27-13-26(14-27,15-27)9-21(32)23-10-31(11-25(34)35-2)20-7-17(28)4-6-22(20)37-23;1-14-6-16(3-4-18(14)27)32-10-23(31)28-25-11-24(12-25,13-25)9-20(30)22-8-19(29)17-7-15(26)2-5-21(17)33-22;1-12-4-13(2-3-15(12)25)33-8-21(31)28-23-9-24(10-23,11-23)29-22(32)20-7-18(30)14-5-16(26)17(27)6-19(14)34-20/h2-7,18,22,25,34H,8-15H2,1H3,(H,35,37);3-8,23H,9-15H2,1-2H3,(H,30,33);2-7,19,22,29H,8-13H2,1H3,(H,28,31);2-6,18,20,30H,7-11H2,1H3,(H,28,31)(H,29,32)/t;23-,26?,27?;19-,22-,24?,25?;18-,20-,23?,24?/m.001/s1
• InChIKey: RGXSWJCCWXNBSS-BUGRUMDNSA-N
• XLogP: 15.68
• TPSA: 352.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2044.37
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[6-chloro-4-[(3,3-difluorocyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)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-(4-fluoro-3-methylphenoxy)acetamide;(2R,4R)-6,7-difluoro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;methyl 2-[(2S)-6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate?

The IUPAC name of N-[3-[2-[6-chloro-4-[(3,3-difluorocyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)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-(4-fluoro-3-methylphenoxy)acetamide;(2R,4R)-6,7-difluoro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;methyl 2-[(2S)-6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate (CID 163928846) is N-[3-[2-[6-chloro-4-[(3,3-difluorocyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)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-(4-fluoro-3-methylphenoxy)acetamide;(2R,4R)-6,7-difluoro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;methyl 2-[(2S)-6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate.

What is the SMILES notation for N-[3-[2-[6-chloro-4-[(3,3-difluorocyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)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-(4-fluoro-3-methylphenoxy)acetamide;(2R,4R)-6,7-difluoro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;methyl 2-[(2S)-6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate?

The canonical SMILES for N-[3-[2-[6-chloro-4-[(3,3-difluorocyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)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-(4-fluoro-3-methylphenoxy)acetamide;(2R,4R)-6,7-difluoro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;methyl 2-[(2S)-6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate is COC(=O)CN1C[C@@H](C(=O)CC23CC(NC(=O)COc4ccc(C)c(F)c4)(C2)C3)Oc2ccc(Cl)cc21.Cc1cc(OCC(=O)NC23CC(CC(=O)[C@@H]4C[C@H](O)c5cc(Cl)ccc5O4)(C2)C3)ccc1F.Cc1cc(OCC(=O)NC23CC(NC(=O)[C@H]4C[C@@H](O)c5cc(F)c(F)cc5O4)(C2)C3)ccc1F.Cc1ccc(OCC(=O)NC23CC(CC(=O)C4CC(NC5CC(F)(F)C5)c5cc(Cl)ccc5O4)(C2)C3)cc1F.

What is the InChIKey of N-[3-[2-[6-chloro-4-[(3,3-difluorocyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)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-(4-fluoro-3-methylphenoxy)acetamide;(2R,4R)-6,7-difluoro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;methyl 2-[(2S)-6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate?

The InChIKey is RGXSWJCCWXNBSS-BUGRUMDNSA-N. The full InChI is InChI=1S/C29H30ClF3N2O4.C27H28ClFN2O6.C25H25ClFNO5.C24H23F3N2O5/c1-16-2-4-19(7-21(16)31)38-12-26(37)35-28-13-27(14-28,15-28)11-23(36)25-8-22(34-18-9-29(32,33)10-18)20-6-17(30)3-5-24(20)39-25;1-16-3-5-18(8-19(16)29)36-12-24(33)30-27-13-26(14-27,15-27)9-21(32)23-10-31(11-25(34)35-2)20-7-17(28)4-6-22(20)37-23;1-14-6-16(3-4-18(14)27)32-10-23(31)28-25-11-24(12-25,13-25)9-20(30)22-8-19(29)17-7-15(26)2-5-21(17)33-22;1-12-4-13(2-3-15(12)25)33-8-21(31)28-23-9-24(10-23,11-23)29-22(32)20-7-18(30)14-5-16(26)17(27)6-19(14)34-20/h2-7,18,22,25,34H,8-15H2,1H3,(H,35,37);3-8,23H,9-15H2,1-2H3,(H,30,33);2-7,19,22,29H,8-13H2,1H3,(H,28,31);2-6,18,20,30H,7-11H2,1H3,(H,28,31)(H,29,32)/t;23-,26?,27?;19-,22-,24?,25?;18-,20-,23?,24?/m.001/s1.

What are the key properties of N-[3-[2-[6-chloro-4-[(3,3-difluorocyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)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-(4-fluoro-3-methylphenoxy)acetamide;(2R,4R)-6,7-difluoro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;methyl 2-[(2S)-6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate?

N-[3-[2-[6-chloro-4-[(3,3-difluorocyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)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-(4-fluoro-3-methylphenoxy)acetamide;(2R,4R)-6,7-difluoro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;methyl 2-[(2S)-6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate has a molecular weight of 2044.37 g/mol, XLogP of 15.68, 31 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[6-chloro-4-[(3,3-difluorocyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)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-(4-fluoro-3-methylphenoxy)acetamide;(2R,4R)-6,7-difluoro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;methyl 2-[(2S)-6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 163928846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).