ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[6-(2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]methyl]cyclobut-3-ene-1,2-dione;3-methyl-4-[7-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]cyclobut-3-ene-1,2-dione

C96H154N2O9 — CID 159892814

About ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[6-(2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]methyl]cyclobut-3-ene-1,2-dione;3-methyl-4-[7-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]cyclobut-3-ene-1,2-dione

ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[6-(2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]methyl]cyclobut-3-ene-1,2-dione;3-methyl-4-[7-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]cyclobut-3-ene-1,2-dione (PubChem CID 159892814) has the molecular formula C96H154N2O9 and a molecular weight of 1480.29 g/mol. Its IUPAC name is ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[6-(2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]methyl]cyclobut-3-ene-1,2-dione;3-methyl-4-[7-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[6-(2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]methyl]cyclobut-3-ene-1,2-dione;3-methyl-4-[7-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]cyclobut-3-ene-1,2-dione
• PubChem CID: 159892814
• Molecular Formula: C96H154N2O9
• Molecular Weight: 1480.29 g/mol
• Exact Mass: 1479.17
• IUPAC Name: ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[6-(2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]methyl]cyclobut-3-ene-1,2-dione;3-methyl-4-[7-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]cyclobut-3-ene-1,2-dione
• SMILES: C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(CC2CCCc3ccc(CC(C)C)cc32)c(=O)c1=O.Cc1c(CC2CCc3ccc(CC(C)C)cc32)c(=O)c1=O.Cc1c(N2CCOc3ccc(CC(C)C)cc3C2)c(=O)c1=O.Cc1c(N2CCc3ccc(CC(C)C)cc3CC2)c(=O)c1=O
• InChI: InChI=1S/C20H24O2.C19H23NO2.C19H22O2.C18H21NO3.8C2H6.4CH4/c1-12(2)9-14-7-8-15-5-4-6-16(18(15)10-14)11-17-13(3)19(21)20(17)22;1-12(2)10-14-4-5-15-6-8-20(9-7-16(15)11-14)17-13(3)18(21)19(17)22;1-11(2)8-13-4-5-14-6-7-15(17(14)9-13)10-16-12(3)18(20)19(16)21;1-11(2)8-13-4-5-15-14(9-13)10-19(6-7-22-15)16-12(3)17(20)18(16)21;8*1-2;;;;/h7-8,10,12,16H,4-6,9,11H2,1-3H3;4-5,11-12H,6-10H2,1-3H3;4-5,9,11,15H,6-8,10H2,1-3H3;4-5,9,11H,6-8,10H2,1-3H3;8*1-2H3;4*1H4
• InChIKey: NUYWFCLJRJKPGZ-UHFFFAOYSA-N
• XLogP: 21.85
• TPSA: 152.27 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.29
LogP ≤ 5	21.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[6-(2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]methyl]cyclobut-3-ene-1,2-dione;3-methyl-4-[7-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]cyclobut-3-ene-1,2-dione?

The IUPAC name of ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[6-(2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]methyl]cyclobut-3-ene-1,2-dione;3-methyl-4-[7-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]cyclobut-3-ene-1,2-dione (CID 159892814) is ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[6-(2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]methyl]cyclobut-3-ene-1,2-dione;3-methyl-4-[7-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[6-(2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]methyl]cyclobut-3-ene-1,2-dione;3-methyl-4-[7-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]cyclobut-3-ene-1,2-dione?

The canonical SMILES for ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[6-(2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]methyl]cyclobut-3-ene-1,2-dione;3-methyl-4-[7-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]cyclobut-3-ene-1,2-dione is C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(CC2CCCc3ccc(CC(C)C)cc32)c(=O)c1=O.Cc1c(CC2CCc3ccc(CC(C)C)cc32)c(=O)c1=O.Cc1c(N2CCOc3ccc(CC(C)C)cc3C2)c(=O)c1=O.Cc1c(N2CCc3ccc(CC(C)C)cc3CC2)c(=O)c1=O.

What is the InChIKey of ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[6-(2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]methyl]cyclobut-3-ene-1,2-dione;3-methyl-4-[7-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]cyclobut-3-ene-1,2-dione?

The InChIKey is NUYWFCLJRJKPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2.C19H23NO2.C19H22O2.C18H21NO3.8C2H6.4CH4/c1-12(2)9-14-7-8-15-5-4-6-16(18(15)10-14)11-17-13(3)19(21)20(17)22;1-12(2)10-14-4-5-15-6-8-20(9-7-16(15)11-14)17-13(3)18(21)19(17)22;1-11(2)8-13-4-5-14-6-7-15(17(14)9-13)10-16-12(3)18(20)19(16)21;1-11(2)8-13-4-5-15-14(9-13)10-19(6-7-22-15)16-12(3)17(20)18(16)21;8*1-2;;;;/h7-8,10,12,16H,4-6,9,11H2,1-3H3;4-5,11-12H,6-10H2,1-3H3;4-5,9,11,15H,6-8,10H2,1-3H3;4-5,9,11H,6-8,10H2,1-3H3;8*1-2H3;4*1H4.

What are the key properties of ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[6-(2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]methyl]cyclobut-3-ene-1,2-dione;3-methyl-4-[7-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]cyclobut-3-ene-1,2-dione?

ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[6-(2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]methyl]cyclobut-3-ene-1,2-dione;3-methyl-4-[7-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]cyclobut-3-ene-1,2-dione has a molecular weight of 1480.29 g/mol, XLogP of 21.85, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[6-(2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]methyl]cyclobut-3-ene-1,2-dione;3-methyl-4-[7-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]cyclobut-3-ene-1,2-dione;3-methyl-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 159892814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).