6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione

C23H24N4O2 — CID 1347824

IUPAC6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1n[nH]c(C)c1N1C(=O)c2cccc3c(N4CCCCCC4)ccc(c23)C1=O
InChIInChI=1S/C23H24N4O2/c1-14-21(15(2)25-24-14)27-22(28)17-9-7-8-16-19(26-12-5-3-4-6-13-26)11-10-18(20(16)17)23(27)29/h7-11H,3-6,12-13H2,1-2H3,(H,24,25)
InChIKeyDXJLGVQOSRWIHI-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.36
Rot. Bonds2

About 6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione

6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 1347824) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID1347824
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1n[nH]c(C)c1N1C(=O)c2cccc3c(N4CCCCCC4)ccc(c23)C1=O
InChIInChI=1S/C23H24N4O2/c1-14-21(15(2)25-24-14)27-22(28)17-9-7-8-16-19(26-12-5-3-4-6-13-26)11-10-18(20(16)17)23(27)29/h7-11H,3-6,12-13H2,1-2H3,(H,24,25)
InChIKeyDXJLGVQOSRWIHI-UHFFFAOYSA-N
XLogP4.36
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione (CID 1347824) is 6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione is Cc1n[nH]c(C)c1N1C(=O)c2cccc3c(N4CCCCCC4)ccc(c23)C1=O.
What is the InChIKey of 6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is DXJLGVQOSRWIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-14-21(15(2)25-24-14)27-22(28)17-9-7-8-16-19(26-12-5-3-4-6-13-26)11-10-18(20(16)17)23(27)29/h7-11H,3-6,12-13H2,1-2H3,(H,24,25).
What are the key properties of 6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 388.47 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1347824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).