deuterium monohydride;ethane;3,3,5,6,6',7'-hexamethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine];7-methyl-3a,4-dihydroindene-1,3-dione;3,3,5,6,8'-pentamethylspiro[1H-indole-2,2'-benzo[h][1,4]benzoxazine]

C65H80N4O4 — CID 159077475

About deuterium monohydride;ethane;3,3,5,6,6',7'-hexamethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine];7-methyl-3a,4-dihydroindene-1,3-dione;3,3,5,6,8'-pentamethylspiro[1H-indole-2,2'-benzo[h][1,4]benzoxazine]

deuterium monohydride;ethane;3,3,5,6,6',7'-hexamethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine];7-methyl-3a,4-dihydroindene-1,3-dione;3,3,5,6,8'-pentamethylspiro[1H-indole-2,2'-benzo[h][1,4]benzoxazine] (PubChem CID 159077475) has the molecular formula C65H80N4O4 and a molecular weight of 982.39 g/mol. Its IUPAC name is deuterium monohydride;ethane;3,3,5,6,6',7'-hexamethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine];7-methyl-3a,4-dihydroindene-1,3-dione;3,3,5,6,8'-pentamethylspiro[1H-indole-2,2'-benzo[h][1,4]benzoxazine].

Molecular Properties

• Compound Name: deuterium monohydride;ethane;3,3,5,6,6',7'-hexamethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine];7-methyl-3a,4-dihydroindene-1,3-dione;3,3,5,6,8'-pentamethylspiro[1H-indole-2,2'-benzo[h][1,4]benzoxazine]
• PubChem CID: 159077475
• Molecular Formula: C65H80N4O4
• Molecular Weight: 982.39 g/mol
• Exact Mass: 981.62
• IUPAC Name: deuterium monohydride;ethane;3,3,5,6,6',7'-hexamethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine];7-methyl-3a,4-dihydroindene-1,3-dione;3,3,5,6,8'-pentamethylspiro[1H-indole-2,2'-benzo[h][1,4]benzoxazine]
• SMILES: CC.CC.CC.CC1=C2C(=O)CC(=O)C2CC=C1.Cc1cc2c(cc1C)C(C)(C)C1(C=Nc3c(cc(C)c4c(C)cccc34)O1)N2.Cc1ccc2c3c(ccc2c1)N=CC1(Nc2cc(C)c(C)cc2C1(C)C)O3.[H][2H]
• InChI: InChI=1S/C25H26N2O.C24H24N2O.C10H10O2.3C2H6.H2/c1-14-8-7-9-18-22(14)17(4)12-21-23(18)26-13-25(28-21)24(5,6)19-10-15(2)16(3)11-20(19)27-25;1-14-6-8-18-17(10-14)7-9-20-22(18)27-24(13-25-20)23(4,5)19-11-15(2)16(3)12-21(19)26-24;1-6-3-2-4-7-8(11)5-9(12)10(6)7;3*1-2;/h7-13,27H,1-6H3;6-13,26H,1-5H3;2-3,7H,4-5H2,1H3;3*1-2H3;1H/i;;;;;;1+1
• InChIKey: KAKVZASZZPIUGA-KTTJZPQESA-N
• XLogP: 16.97
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.39
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;ethane;3,3,5,6,6',7'-hexamethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine];7-methyl-3a,4-dihydroindene-1,3-dione;3,3,5,6,8'-pentamethylspiro[1H-indole-2,2'-benzo[h][1,4]benzoxazine]?

The IUPAC name of deuterium monohydride;ethane;3,3,5,6,6',7'-hexamethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine];7-methyl-3a,4-dihydroindene-1,3-dione;3,3,5,6,8'-pentamethylspiro[1H-indole-2,2'-benzo[h][1,4]benzoxazine] (CID 159077475) is deuterium monohydride;ethane;3,3,5,6,6',7'-hexamethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine];7-methyl-3a,4-dihydroindene-1,3-dione;3,3,5,6,8'-pentamethylspiro[1H-indole-2,2'-benzo[h][1,4]benzoxazine].

What is the SMILES notation for deuterium monohydride;ethane;3,3,5,6,6',7'-hexamethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine];7-methyl-3a,4-dihydroindene-1,3-dione;3,3,5,6,8'-pentamethylspiro[1H-indole-2,2'-benzo[h][1,4]benzoxazine]?

The canonical SMILES for deuterium monohydride;ethane;3,3,5,6,6',7'-hexamethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine];7-methyl-3a,4-dihydroindene-1,3-dione;3,3,5,6,8'-pentamethylspiro[1H-indole-2,2'-benzo[h][1,4]benzoxazine] is CC.CC.CC.CC1=C2C(=O)CC(=O)C2CC=C1.Cc1cc2c(cc1C)C(C)(C)C1(C=Nc3c(cc(C)c4c(C)cccc34)O1)N2.Cc1ccc2c3c(ccc2c1)N=CC1(Nc2cc(C)c(C)cc2C1(C)C)O3.[H][2H].

What is the InChIKey of deuterium monohydride;ethane;3,3,5,6,6',7'-hexamethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine];7-methyl-3a,4-dihydroindene-1,3-dione;3,3,5,6,8'-pentamethylspiro[1H-indole-2,2'-benzo[h][1,4]benzoxazine]?

The InChIKey is KAKVZASZZPIUGA-KTTJZPQESA-N. The full InChI is InChI=1S/C25H26N2O.C24H24N2O.C10H10O2.3C2H6.H2/c1-14-8-7-9-18-22(14)17(4)12-21-23(18)26-13-25(28-21)24(5,6)19-10-15(2)16(3)11-20(19)27-25;1-14-6-8-18-17(10-14)7-9-20-22(18)27-24(13-25-20)23(4,5)19-11-15(2)16(3)12-21(19)26-24;1-6-3-2-4-7-8(11)5-9(12)10(6)7;3*1-2;/h7-13,27H,1-6H3;6-13,26H,1-5H3;2-3,7H,4-5H2,1H3;3*1-2H3;1H/i;;;;;;1+1.

What are the key properties of deuterium monohydride;ethane;3,3,5,6,6',7'-hexamethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine];7-methyl-3a,4-dihydroindene-1,3-dione;3,3,5,6,8'-pentamethylspiro[1H-indole-2,2'-benzo[h][1,4]benzoxazine]?

deuterium monohydride;ethane;3,3,5,6,6',7'-hexamethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine];7-methyl-3a,4-dihydroindene-1,3-dione;3,3,5,6,8'-pentamethylspiro[1H-indole-2,2'-benzo[h][1,4]benzoxazine] has a molecular weight of 982.39 g/mol, XLogP of 16.97, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for deuterium monohydride;ethane;3,3,5,6,6',7'-hexamethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine];7-methyl-3a,4-dihydroindene-1,3-dione;3,3,5,6,8'-pentamethylspiro[1H-indole-2,2'-benzo[h][1,4]benzoxazine] is sourced from PubChem (CID 159077475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).