2-amino-6-fluoro-8-[1-oxo-2-[(2-propyl-2H-pyrrol-5-yl)methyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C33H37FN6O2 — CID 166971459

About 2-amino-6-fluoro-8-[1-oxo-2-[(2-propyl-2H-pyrrol-5-yl)methyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-6-fluoro-8-[1-oxo-2-[(2-propyl-2H-pyrrol-5-yl)methyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 166971459) has the molecular formula C33H37FN6O2 and a molecular weight of 568.70 g/mol. Its IUPAC name is 2-amino-6-fluoro-8-[1-oxo-2-[(2-propyl-2H-pyrrol-5-yl)methyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-6-fluoro-8-[1-oxo-2-[(2-propyl-2H-pyrrol-5-yl)methyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• PubChem CID: 166971459
• Molecular Formula: C33H37FN6O2
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.30
• IUPAC Name: 2-amino-6-fluoro-8-[1-oxo-2-[(2-propyl-2H-pyrrol-5-yl)methyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• SMILES: CCCC1C=CC(Cn2ncc3cc(-c4cc(F)c5c(c4)N=C(N)CC(C(=O)N(CCC)CCC)=C5)ccc3c2=O)=N1
• InChI: InChI=1S/C33H37FN6O2/c1-4-7-25-9-10-26(37-25)20-40-33(42)27-11-8-21(14-24(27)19-36-40)22-16-29(34)28-15-23(18-31(35)38-30(28)17-22)32(41)39(12-5-2)13-6-3/h8-11,14-17,19,25H,4-7,12-13,18,20H2,1-3H3,(H2,35,38)
• InChIKey: CWKKTYAJFGUBMH-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 105.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-8-[1-oxo-2-[(2-propyl-2H-pyrrol-5-yl)methyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-6-fluoro-8-[1-oxo-2-[(2-propyl-2H-pyrrol-5-yl)methyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 166971459) is 2-amino-6-fluoro-8-[1-oxo-2-[(2-propyl-2H-pyrrol-5-yl)methyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-6-fluoro-8-[1-oxo-2-[(2-propyl-2H-pyrrol-5-yl)methyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-6-fluoro-8-[1-oxo-2-[(2-propyl-2H-pyrrol-5-yl)methyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCC1C=CC(Cn2ncc3cc(-c4cc(F)c5c(c4)N=C(N)CC(C(=O)N(CCC)CCC)=C5)ccc3c2=O)=N1.

What is the InChIKey of 2-amino-6-fluoro-8-[1-oxo-2-[(2-propyl-2H-pyrrol-5-yl)methyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is CWKKTYAJFGUBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O2/c1-4-7-25-9-10-26(37-25)20-40-33(42)27-11-8-21(14-24(27)19-36-40)22-16-29(34)28-15-23(18-31(35)38-30(28)17-22)32(41)39(12-5-2)13-6-3/h8-11,14-17,19,25H,4-7,12-13,18,20H2,1-3H3,(H2,35,38).

What are the key properties of 2-amino-6-fluoro-8-[1-oxo-2-[(2-propyl-2H-pyrrol-5-yl)methyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

2-amino-6-fluoro-8-[1-oxo-2-[(2-propyl-2H-pyrrol-5-yl)methyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-fluoro-8-[1-oxo-2-[(2-propyl-2H-pyrrol-5-yl)methyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 166971459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).