2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-methylacetamide;carbanide;1-[(9S)-4,13-dimethyl-7-phenyl-1,4,5,8,11,12-hexazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one;ethane;N-methyl-2-[(4S)-1-methyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-methyl-2-[(9S)-4,5,13-trimethyl-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;yttrium

C127H157N26O8SY- — CID 160941249

About 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-methylacetamide;carbanide;1-[(9S)-4,13-dimethyl-7-phenyl-1,4,5,8,11,12-hexazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one;ethane;N-methyl-2-[(4S)-1-methyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-methyl-2-[(9S)-4,5,13-trimethyl-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;yttrium

2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-methylacetamide;carbanide;1-[(9S)-4,13-dimethyl-7-phenyl-1,4,5,8,11,12-hexazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one;ethane;N-methyl-2-[(4S)-1-methyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-methyl-2-[(9S)-4,5,13-trimethyl-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;yttrium (PubChem CID 160941249) has the molecular formula C127H157N26O8SY- and a molecular weight of 2296.80 g/mol. Its IUPAC name is 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-methylacetamide;carbanide;1-[(9S)-4,13-dimethyl-7-phenyl-1,4,5,8,11,12-hexazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one;ethane;N-methyl-2-[(4S)-1-methyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-methyl-2-[(9S)-4,5,13-trimethyl-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;yttrium.

Molecular Properties

• Compound Name: 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-methylacetamide;carbanide;1-[(9S)-4,13-dimethyl-7-phenyl-1,4,5,8,11,12-hexazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one;ethane;N-methyl-2-[(4S)-1-methyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-methyl-2-[(9S)-4,5,13-trimethyl-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;yttrium
• PubChem CID: 160941249
• Molecular Formula: C127H157N26O8SY-
• Molecular Weight: 2296.80 g/mol
• Exact Mass: 2295.15
• IUPAC Name: 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-methylacetamide;carbanide;1-[(9S)-4,13-dimethyl-7-phenyl-1,4,5,8,11,12-hexazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one;ethane;N-methyl-2-[(4S)-1-methyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-methyl-2-[(9S)-4,5,13-trimethyl-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;yttrium
• SMILES: CC.CC.CC.CNC(=O)C[C@@H]1N=C(c2ccc(OC(C)(C)C)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.CNC(=O)C[C@@H]1N=C(c2ccc(OC(C)(C)C)cc2)c2ccccc2-n2c(C)nnc21.CNC(=O)C[C@@H]1N=C(c2ccccc2)c2cc(-c3cnn(C(C)(C)C)c3)ccc2-c2c(C)noc21.Cc1c2c(cn1C)-n1c(C)nnc1[C@H](CC(=O)C(C)(C)C)N=C2c1ccccc1.Cc1nnc2n1-c1cn(C)nc1C(c1ccccc1)=N[C@H]2CC(=O)C(C)(C)C.[CH3-].[Y]
• InChI: InChI=1S/C28H29N5O2.C24H29N5O2S.C24H27N5O2.C23H27N5O.C21H24N6O.3C2H6.CH3.Y/c1-17-25-21-12-11-19(20-15-30-33(16-20)28(2,3)4)13-22(21)26(18-9-7-6-8-10-18)31-23(14-24(34)29-5)27(25)35-32-17;1-13-14(2)32-23-20(13)21(16-8-10-17(11-9-16)31-24(4,5)6)26-18(12-19(30)25-7)22-28-27-15(3)29(22)23;1-15-27-28-23-19(14-21(30)25-5)26-22(18-8-6-7-9-20(18)29(15)23)16-10-12-17(13-11-16)31-24(2,3)4;1-14-20-18(13-27(14)6)28-15(2)25-26-22(28)17(12-19(29)23(3,4)5)24-21(20)16-10-8-7-9-11-16;1-13-23-24-20-15(11-17(28)21(2,3)4)22-18(14-9-7-6-8-10-14)19-16(27(13)20)12-26(5)25-19;3*1-2;;/h6-13,15-16,23H,14H2,1-5H3,(H,29,34);8-11,18H,12H2,1-7H3,(H,25,30);6-13,19H,14H2,1-5H3,(H,25,30);7-11,13,17H,12H2,1-6H3;6-10,12,15H,11H2,1-5H3;3*1-2H3;1H3;/q;;;;;;;;-1;/t23-;18-;19-;17-;15-;;;;;/m00000...../s1
• InChIKey: FLIROIBAYAHLGC-GWDGIYCVSA-N
• XLogP: 24.39
• TPSA: 391.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2296.80
LogP ≤ 5	24.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-methylacetamide;carbanide;1-[(9S)-4,13-dimethyl-7-phenyl-1,4,5,8,11,12-hexazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one;ethane;N-methyl-2-[(4S)-1-methyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-methyl-2-[(9S)-4,5,13-trimethyl-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;yttrium?

The IUPAC name of 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-methylacetamide;carbanide;1-[(9S)-4,13-dimethyl-7-phenyl-1,4,5,8,11,12-hexazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one;ethane;N-methyl-2-[(4S)-1-methyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-methyl-2-[(9S)-4,5,13-trimethyl-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;yttrium (CID 160941249) is 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-methylacetamide;carbanide;1-[(9S)-4,13-dimethyl-7-phenyl-1,4,5,8,11,12-hexazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one;ethane;N-methyl-2-[(4S)-1-methyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-methyl-2-[(9S)-4,5,13-trimethyl-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;yttrium.

What is the SMILES notation for 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-methylacetamide;carbanide;1-[(9S)-4,13-dimethyl-7-phenyl-1,4,5,8,11,12-hexazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one;ethane;N-methyl-2-[(4S)-1-methyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-methyl-2-[(9S)-4,5,13-trimethyl-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;yttrium?

The canonical SMILES for 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-methylacetamide;carbanide;1-[(9S)-4,13-dimethyl-7-phenyl-1,4,5,8,11,12-hexazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one;ethane;N-methyl-2-[(4S)-1-methyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-methyl-2-[(9S)-4,5,13-trimethyl-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;yttrium is CC.CC.CC.CNC(=O)C[C@@H]1N=C(c2ccc(OC(C)(C)C)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.CNC(=O)C[C@@H]1N=C(c2ccc(OC(C)(C)C)cc2)c2ccccc2-n2c(C)nnc21.CNC(=O)C[C@@H]1N=C(c2ccccc2)c2cc(-c3cnn(C(C)(C)C)c3)ccc2-c2c(C)noc21.Cc1c2c(cn1C)-n1c(C)nnc1[C@H](CC(=O)C(C)(C)C)N=C2c1ccccc1.Cc1nnc2n1-c1cn(C)nc1C(c1ccccc1)=N[C@H]2CC(=O)C(C)(C)C.[CH3-].[Y].

What is the InChIKey of 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-methylacetamide;carbanide;1-[(9S)-4,13-dimethyl-7-phenyl-1,4,5,8,11,12-hexazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one;ethane;N-methyl-2-[(4S)-1-methyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-methyl-2-[(9S)-4,5,13-trimethyl-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;yttrium?

The InChIKey is FLIROIBAYAHLGC-GWDGIYCVSA-N. The full InChI is InChI=1S/C28H29N5O2.C24H29N5O2S.C24H27N5O2.C23H27N5O.C21H24N6O.3C2H6.CH3.Y/c1-17-25-21-12-11-19(20-15-30-33(16-20)28(2,3)4)13-22(21)26(18-9-7-6-8-10-18)31-23(14-24(34)29-5)27(25)35-32-17;1-13-14(2)32-23-20(13)21(16-8-10-17(11-9-16)31-24(4,5)6)26-18(12-19(30)25-7)22-28-27-15(3)29(22)23;1-15-27-28-23-19(14-21(30)25-5)26-22(18-8-6-7-9-20(18)29(15)23)16-10-12-17(13-11-16)31-24(2,3)4;1-14-20-18(13-27(14)6)28-15(2)25-26-22(28)17(12-19(29)23(3,4)5)24-21(20)16-10-8-7-9-11-16;1-13-23-24-20-15(11-17(28)21(2,3)4)22-18(14-9-7-6-8-10-14)19-16(27(13)20)12-26(5)25-19;3*1-2;;/h6-13,15-16,23H,14H2,1-5H3,(H,29,34);8-11,18H,12H2,1-7H3,(H,25,30);6-13,19H,14H2,1-5H3,(H,25,30);7-11,13,17H,12H2,1-6H3;6-10,12,15H,11H2,1-5H3;3*1-2H3;1H3;/q;;;;;;;;-1;/t23-;18-;19-;17-;15-;;;;;/m00000...../s1.

What are the key properties of 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-methylacetamide;carbanide;1-[(9S)-4,13-dimethyl-7-phenyl-1,4,5,8,11,12-hexazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one;ethane;N-methyl-2-[(4S)-1-methyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-methyl-2-[(9S)-4,5,13-trimethyl-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;yttrium?

2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-methylacetamide;carbanide;1-[(9S)-4,13-dimethyl-7-phenyl-1,4,5,8,11,12-hexazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one;ethane;N-methyl-2-[(4S)-1-methyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-methyl-2-[(9S)-4,5,13-trimethyl-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;yttrium has a molecular weight of 2296.80 g/mol, XLogP of 24.39, 18 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-methylacetamide;carbanide;1-[(9S)-4,13-dimethyl-7-phenyl-1,4,5,8,11,12-hexazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one;ethane;N-methyl-2-[(4S)-1-methyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-methyl-2-[(9S)-4,5,13-trimethyl-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;yttrium is sourced from PubChem (CID 160941249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).