N-[2-methoxy-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

C28H28N4O6S — CID 155520965

IUPACN-[2-methoxy-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESCOc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(OC)c(NC(=O)Cc3n[nH]c(=O)c4ccccc34)c1)CC2
InChIInChI=1S/C28H28N4O6S/c1-37-20-8-7-18-11-13-32(14-12-19(18)15-20)39(35,36)21-9-10-26(38-2)25(16-21)29-27(33)17-24-22-5-3-4-6-23(22)28(34)31-30-24/h3-10,15-16H,11-14,17H2,1-2H3,(H,29,33)(H,31,34)
InChIKeyODXGXDHPNOULMG-UHFFFAOYSA-N
MW548.62 g/mol
LogP2.91
Rot. Bonds7

About N-[2-methoxy-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

N-[2-methoxy-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (PubChem CID 155520965) has the molecular formula C28H28N4O6S and a molecular weight of 548.62 g/mol. Its IUPAC name is N-[2-methoxy-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
PubChem CID155520965
Molecular FormulaC28H28N4O6S
Molecular Weight548.62 g/mol
Exact Mass548.17
IUPAC NameN-[2-methoxy-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESCOc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(OC)c(NC(=O)Cc3n[nH]c(=O)c4ccccc34)c1)CC2
InChIInChI=1S/C28H28N4O6S/c1-37-20-8-7-18-11-13-32(14-12-19(18)15-20)39(35,36)21-9-10-26(38-2)25(16-21)29-27(33)17-24-22-5-3-4-6-23(22)28(34)31-30-24/h3-10,15-16H,11-14,17H2,1-2H3,(H,29,33)(H,31,34)
InChIKeyODXGXDHPNOULMG-UHFFFAOYSA-N
XLogP2.91
TPSA130.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-methoxy-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-[2-methoxy-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (CID 155520965) is N-[2-methoxy-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-[2-methoxy-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-[2-methoxy-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is COc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(OC)c(NC(=O)Cc3n[nH]c(=O)c4ccccc34)c1)CC2.
What is the InChIKey of N-[2-methoxy-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The InChIKey is ODXGXDHPNOULMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6S/c1-37-20-8-7-18-11-13-32(14-12-19(18)15-20)39(35,36)21-9-10-26(38-2)25(16-21)29-27(33)17-24-22-5-3-4-6-23(22)28(34)31-30-24/h3-10,15-16H,11-14,17H2,1-2H3,(H,29,33)(H,31,34).
What are the key properties of N-[2-methoxy-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
N-[2-methoxy-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide has a molecular weight of 548.62 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 155520965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).