3-amino-4-[4,4-difluoro-7-(2-methylpropyl)-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-4-oxo-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[8-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione

C102H116F2N12O15 — CID 160808738

About 3-amino-4-[4,4-difluoro-7-(2-methylpropyl)-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-4-oxo-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[8-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione

3-amino-4-[4,4-difluoro-7-(2-methylpropyl)-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-4-oxo-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[8-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 160808738) has the molecular formula C102H116F2N12O15 and a molecular weight of 1788.11 g/mol. Its IUPAC name is 3-amino-4-[4,4-difluoro-7-(2-methylpropyl)-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-4-oxo-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[8-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-amino-4-[4,4-difluoro-7-(2-methylpropyl)-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-4-oxo-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[8-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione
• PubChem CID: 160808738
• Molecular Formula: C102H116F2N12O15
• Molecular Weight: 1788.11 g/mol
• Exact Mass: 1786.87
• IUPAC Name: 3-amino-4-[4,4-difluoro-7-(2-methylpropyl)-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-4-oxo-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[8-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione
• SMILES: CC(C)Cc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2(F)F.CC(C)Cc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2=O.CC(C)Cc1ccc2c(c1)N(c1c(N)c(=O)c1=O)CCC2.CC(C)Cc1ccc2c(c1)N(c1c(N)c(=O)c1=O)CCCC2.CC(C)Cc1ccc2c(c1)N(c1c(N)c(=O)c1=O)CCCO2.CC(C)Cc1ccc2c(c1)N(c1c(N)c(=O)c1=O)CCO2
• InChI: InChI=1S/C18H22N2O2.C17H18F2N2O2.C17H20N2O3.C17H18N2O3.C17H20N2O2.C16H18N2O3/c1-11(2)9-12-6-7-13-5-3-4-8-20(14(13)10-12)16-15(19)17(21)18(16)22;1-9(2)5-10-3-4-12-11(6-10)7-21(8-17(12,18)19)14-13(20)15(22)16(14)23;1-10(2)8-11-4-5-13-12(9-11)19(6-3-7-22-13)15-14(18)16(20)17(15)21;1-9(2)5-10-3-4-12-11(6-10)7-19(8-13(12)20)15-14(18)16(21)17(15)22;1-10(2)8-11-5-6-12-4-3-7-19(13(12)9-11)15-14(18)16(20)17(15)21;1-9(2)7-10-3-4-12-11(8-10)18(5-6-21-12)14-13(17)15(19)16(14)20/h6-7,10-11H,3-5,8-9,19H2,1-2H3;3-4,6,9H,5,7-8,20H2,1-2H3;4-5,9-10H,3,6-8,18H2,1-2H3;3-4,6,9H,5,7-8,18H2,1-2H3;5-6,9-10H,3-4,7-8,18H2,1-2H3;3-4,8-9H,5-7,17H2,1-2H3
• InChIKey: SEAQVFYGRRNTCT-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 415.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1788.11
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4,4-difluoro-7-(2-methylpropyl)-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-4-oxo-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[8-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-amino-4-[4,4-difluoro-7-(2-methylpropyl)-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-4-oxo-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[8-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione (CID 160808738) is 3-amino-4-[4,4-difluoro-7-(2-methylpropyl)-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-4-oxo-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[8-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-amino-4-[4,4-difluoro-7-(2-methylpropyl)-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-4-oxo-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[8-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-amino-4-[4,4-difluoro-7-(2-methylpropyl)-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-4-oxo-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[8-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione is CC(C)Cc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2(F)F.CC(C)Cc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2=O.CC(C)Cc1ccc2c(c1)N(c1c(N)c(=O)c1=O)CCC2.CC(C)Cc1ccc2c(c1)N(c1c(N)c(=O)c1=O)CCCC2.CC(C)Cc1ccc2c(c1)N(c1c(N)c(=O)c1=O)CCCO2.CC(C)Cc1ccc2c(c1)N(c1c(N)c(=O)c1=O)CCO2.

What is the InChIKey of 3-amino-4-[4,4-difluoro-7-(2-methylpropyl)-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-4-oxo-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[8-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione?

The InChIKey is SEAQVFYGRRNTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2.C17H18F2N2O2.C17H20N2O3.C17H18N2O3.C17H20N2O2.C16H18N2O3/c1-11(2)9-12-6-7-13-5-3-4-8-20(14(13)10-12)16-15(19)17(21)18(16)22;1-9(2)5-10-3-4-12-11(6-10)7-21(8-17(12,18)19)14-13(20)15(22)16(14)23;1-10(2)8-11-4-5-13-12(9-11)19(6-3-7-22-13)15-14(18)16(20)17(15)21;1-9(2)5-10-3-4-12-11(6-10)7-19(8-13(12)20)15-14(18)16(21)17(15)22;1-10(2)8-11-5-6-12-4-3-7-19(13(12)9-11)15-14(18)16(20)17(15)21;1-9(2)7-10-3-4-12-11(8-10)18(5-6-21-12)14-13(17)15(19)16(14)20/h6-7,10-11H,3-5,8-9,19H2,1-2H3;3-4,6,9H,5,7-8,20H2,1-2H3;4-5,9-10H,3,6-8,18H2,1-2H3;3-4,6,9H,5,7-8,18H2,1-2H3;5-6,9-10H,3-4,7-8,18H2,1-2H3;3-4,8-9H,5-7,17H2,1-2H3.

What are the key properties of 3-amino-4-[4,4-difluoro-7-(2-methylpropyl)-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-4-oxo-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[8-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione?

3-amino-4-[4,4-difluoro-7-(2-methylpropyl)-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-4-oxo-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[8-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 1788.11 g/mol, XLogP of 11.70, 18 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[4,4-difluoro-7-(2-methylpropyl)-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-4-oxo-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[8-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 160808738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).