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

C27H26N4O5S — CID 139033920

IUPACN-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc3CC2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C27H26N4O5S/c1-36-25-11-10-20(37(34,35)31-14-12-18-6-2-3-7-19(18)13-15-31)16-24(25)28-26(32)17-23-21-8-4-5-9-22(21)27(33)30-29-23/h2-11,16H,12-15,17H2,1H3,(H,28,32)(H,30,33)
InChIKeyQNCBSZJYYJGVGP-UHFFFAOYSA-N
MW518.60 g/mol
LogP2.90
Rot. Bonds6

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

N-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (PubChem CID 139033920) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
PubChem CID139033920
Molecular FormulaC27H26N4O5S
Molecular Weight518.60 g/mol
Exact Mass518.16
IUPAC NameN-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc3CC2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C27H26N4O5S/c1-36-25-11-10-20(37(34,35)31-14-12-18-6-2-3-7-19(18)13-15-31)16-24(25)28-26(32)17-23-21-8-4-5-9-22(21)27(33)30-29-23/h2-11,16H,12-15,17H2,1H3,(H,28,32)(H,30,33)
InChIKeyQNCBSZJYYJGVGP-UHFFFAOYSA-N
XLogP2.90
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (CID 139033920) is N-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is COc1ccc(S(=O)(=O)N2CCc3ccccc3CC2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The InChIKey is QNCBSZJYYJGVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-36-25-11-10-20(37(34,35)31-14-12-18-6-2-3-7-19(18)13-15-31)16-24(25)28-26(32)17-23-21-8-4-5-9-22(21)27(33)30-29-23/h2-11,16H,12-15,17H2,1H3,(H,28,32)(H,30,33).
What are the key properties of N-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
N-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide has a molecular weight of 518.60 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 139033920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).