ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;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-[8-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepin-2-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

C143H230N4O14 — CID 158712994

About ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;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-[8-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepin-2-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)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;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-[8-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepin-2-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 158712994) has the molecular formula C143H230N4O14 and a molecular weight of 2229.43 g/mol. Its IUPAC name is ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;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-[8-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepin-2-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)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;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-[8-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepin-2-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: 158712994
• Molecular Formula: C143H230N4O14
• Molecular Weight: 2229.43 g/mol
• Exact Mass: 2227.74
• IUPAC Name: ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;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-[8-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepin-2-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.C.C.CC.CC.CC.CC.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(N2CCCOc3ccc(CC(C)C)cc32)c(=O)c1=O.Cc1c(N2CCCc3ccc(CC(C)C)cc3C2)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/C20H24O2.2C19H23NO2.C19H22O2.2C18H21NO3.12C2H6.6CH4/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;1-12(2)9-14-6-7-15-5-4-8-20(11-16(15)10-14)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)9-13-5-6-15-14(10-13)19(7-4-8-22-15)16-12(3)17(20)18(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;12*1-2;;;;;;/h7-8,10,12,16H,4-6,9,11H2,1-3H3;4-5,11-12H,6-10H2,1-3H3;6-7,10,12H,4-5,8-9,11H2,1-3H3;4-5,9,11,15H,6-8,10H2,1-3H3;5-6,10-11H,4,7-9H2,1-3H3;4-5,9,11H,6-8,10H2,1-3H3;12*1-2H3;6*1H4
• InChIKey: IIYPXYVCCXJNFR-UHFFFAOYSA-N
• XLogP: 32.68
• TPSA: 236.26 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2229.43
LogP ≤ 5	32.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;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-[8-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepin-2-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)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;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-[8-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepin-2-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 158712994) is ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;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-[8-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepin-2-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)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;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-[8-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepin-2-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)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;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-[8-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepin-2-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.C.C.CC.CC.CC.CC.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(N2CCCOc3ccc(CC(C)C)cc32)c(=O)c1=O.Cc1c(N2CCCc3ccc(CC(C)C)cc3C2)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)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;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-[8-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepin-2-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 IIYPXYVCCXJNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2.2C19H23NO2.C19H22O2.2C18H21NO3.12C2H6.6CH4/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;1-12(2)9-14-6-7-15-5-4-8-20(11-16(15)10-14)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)9-13-5-6-15-14(10-13)19(7-4-8-22-15)16-12(3)17(20)18(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;12*1-2;;;;;;/h7-8,10,12,16H,4-6,9,11H2,1-3H3;4-5,11-12H,6-10H2,1-3H3;6-7,10,12H,4-5,8-9,11H2,1-3H3;4-5,9,11,15H,6-8,10H2,1-3H3;5-6,10-11H,4,7-9H2,1-3H3;4-5,9,11H,6-8,10H2,1-3H3;12*1-2H3;6*1H4.

What are the key properties of ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;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-[8-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepin-2-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)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;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-[8-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepin-2-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 2229.43 g/mol, XLogP of 32.68, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methane;3-methyl-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;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-[8-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepin-2-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 158712994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).