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

C29H34FN5O4S — CID 138656472

IUPAC2-amino-6-fluoro-8-[2-(3-methylsulfonylpropyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc4c(=O)n(CCCS(C)(=O)=O)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C29H34FN5O4S/c1-4-9-34(10-5-2)28(36)21-14-24-25(30)15-20(16-26(24)33-27(31)17-21)19-7-8-23-22(13-19)18-32-35(29(23)37)11-6-12-40(3,38)39/h7-8,13-16,18H,4-6,9-12,17H2,1-3H3,(H2,31,33)
InChIKeyWVYYAHHEDINLCB-UHFFFAOYSA-N
MW567.69 g/mol
LogP4.06
Rot. Bonds10

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

2-amino-6-fluoro-8-[2-(3-methylsulfonylpropyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138656472) has the molecular formula C29H34FN5O4S and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-amino-6-fluoro-8-[2-(3-methylsulfonylpropyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-8-[2-(3-methylsulfonylpropyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138656472
Molecular FormulaC29H34FN5O4S
Molecular Weight567.69 g/mol
Exact Mass567.23
IUPAC Name2-amino-6-fluoro-8-[2-(3-methylsulfonylpropyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc4c(=O)n(CCCS(C)(=O)=O)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C29H34FN5O4S/c1-4-9-34(10-5-2)28(36)21-14-24-25(30)15-20(16-26(24)33-27(31)17-21)19-7-8-23-22(13-19)18-32-35(29(23)37)11-6-12-40(3,38)39/h7-8,13-16,18H,4-6,9-12,17H2,1-3H3,(H2,31,33)
InChIKeyWVYYAHHEDINLCB-UHFFFAOYSA-N
XLogP4.06
TPSA127.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 54.06
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-(3-methylsulfonylpropyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-6-fluoro-8-[2-(3-methylsulfonylpropyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138656472) is 2-amino-6-fluoro-8-[2-(3-methylsulfonylpropyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-8-[2-(3-methylsulfonylpropyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-8-[2-(3-methylsulfonylpropyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc4c(=O)n(CCCS(C)(=O)=O)ncc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-6-fluoro-8-[2-(3-methylsulfonylpropyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is WVYYAHHEDINLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4S/c1-4-9-34(10-5-2)28(36)21-14-24-25(30)15-20(16-26(24)33-27(31)17-21)19-7-8-23-22(13-19)18-32-35(29(23)37)11-6-12-40(3,38)39/h7-8,13-16,18H,4-6,9-12,17H2,1-3H3,(H2,31,33).
What are the key properties of 2-amino-6-fluoro-8-[2-(3-methylsulfonylpropyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-6-fluoro-8-[2-(3-methylsulfonylpropyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 567.69 g/mol, XLogP of 4.06, 10 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-(3-methylsulfonylpropyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138656472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).