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

C28H32FN5O4S — CID 138656385

IUPAC2-amino-6-fluoro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc4c(=O)n(CCS(C)(=O)=O)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C28H32FN5O4S/c1-4-8-33(9-5-2)27(35)20-13-23-24(29)14-19(15-25(23)32-26(30)16-20)18-6-7-22-21(12-18)17-31-34(28(22)36)10-11-39(3,37)38/h6-7,12-15,17H,4-5,8-11,16H2,1-3H3,(H2,30,32)
InChIKeyHAGGEEJNZVOGHG-UHFFFAOYSA-N
MW553.66 g/mol
LogP3.67
Rot. Bonds9

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

2-amino-6-fluoro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138656385) has the molecular formula C28H32FN5O4S and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-amino-6-fluoro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138656385
Molecular FormulaC28H32FN5O4S
Molecular Weight553.66 g/mol
Exact Mass553.22
IUPAC Name2-amino-6-fluoro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc4c(=O)n(CCS(C)(=O)=O)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C28H32FN5O4S/c1-4-8-33(9-5-2)27(35)20-13-23-24(29)14-19(15-25(23)32-26(30)16-20)18-6-7-22-21(12-18)17-31-34(28(22)36)10-11-39(3,37)38/h6-7,12-15,17H,4-5,8-11,16H2,1-3H3,(H2,30,32)
InChIKeyHAGGEEJNZVOGHG-UHFFFAOYSA-N
XLogP3.67
TPSA127.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-6-fluoro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138656385) is 2-amino-6-fluoro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc4c(=O)n(CCS(C)(=O)=O)ncc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-6-fluoro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is HAGGEEJNZVOGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O4S/c1-4-8-33(9-5-2)27(35)20-13-23-24(29)14-19(15-25(23)32-26(30)16-20)18-6-7-22-21(12-18)17-31-34(28(22)36)10-11-39(3,37)38/h6-7,12-15,17H,4-5,8-11,16H2,1-3H3,(H2,30,32).
What are the key properties of 2-amino-6-fluoro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-6-fluoro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 553.66 g/mol, XLogP of 3.67, 9 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-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138656385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).