2-amino-6-fluoro-8-[2-[(1-methylimidazol-2-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C30H32FN7O2 — CID 138464016

About 2-amino-6-fluoro-8-[2-[(1-methylimidazol-2-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-6-fluoro-8-[2-[(1-methylimidazol-2-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138464016) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-amino-6-fluoro-8-[2-[(1-methylimidazol-2-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-6-fluoro-8-[2-[(1-methylimidazol-2-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• PubChem CID: 138464016
• Molecular Formula: C30H32FN7O2
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.26
• IUPAC Name: 2-amino-6-fluoro-8-[2-[(1-methylimidazol-2-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• SMILES: CCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc4c(=O)n(Cc5nccn5C)ncc4c3)cc2N=C(N)C1
• InChI: InChI=1S/C30H32FN7O2/c1-4-9-37(10-5-2)29(39)21-13-24-25(31)14-20(15-26(24)35-27(32)16-21)19-6-7-23-22(12-19)17-34-38(30(23)40)18-28-33-8-11-36(28)3/h6-8,11-15,17H,4-5,9-10,16,18H2,1-3H3,(H2,32,35)
• InChIKey: YREOZIKASJGQRQ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 111.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-8-[2-[(1-methylimidazol-2-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-6-fluoro-8-[2-[(1-methylimidazol-2-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138464016) is 2-amino-6-fluoro-8-[2-[(1-methylimidazol-2-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-6-fluoro-8-[2-[(1-methylimidazol-2-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-6-fluoro-8-[2-[(1-methylimidazol-2-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc4c(=O)n(Cc5nccn5C)ncc4c3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-6-fluoro-8-[2-[(1-methylimidazol-2-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is YREOZIKASJGQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-4-9-37(10-5-2)29(39)21-13-24-25(31)14-20(15-26(24)35-27(32)16-21)19-6-7-23-22(12-19)17-34-38(30(23)40)18-28-33-8-11-36(28)3/h6-8,11-15,17H,4-5,9-10,16,18H2,1-3H3,(H2,32,35).

What are the key properties of 2-amino-6-fluoro-8-[2-[(1-methylimidazol-2-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

2-amino-6-fluoro-8-[2-[(1-methylimidazol-2-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 541.63 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-fluoro-8-[2-[(1-methylimidazol-2-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138464016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).