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

C27H26N4O3 — CID 130471714

IUPAC6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCn1c(=O)n(C)c2cc(N3C(=O)c4cccc5c(N6CCCCCC6)ccc(c45)C3=O)ccc21
InChIInChI=1S/C27H26N4O3/c1-28-22-12-10-17(16-23(22)29(2)27(28)34)31-25(32)19-9-7-8-18-21(30-14-5-3-4-6-15-30)13-11-20(24(18)19)26(31)33/h7-13,16H,3-6,14-15H2,1-2H3
InChIKeyKWBKJJMIXGTCCE-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.21
Rot. Bonds2

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

6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 130471714) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID130471714
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCn1c(=O)n(C)c2cc(N3C(=O)c4cccc5c(N6CCCCCC6)ccc(c45)C3=O)ccc21
InChIInChI=1S/C27H26N4O3/c1-28-22-12-10-17(16-23(22)29(2)27(28)34)31-25(32)19-9-7-8-18-21(30-14-5-3-4-6-15-30)13-11-20(24(18)19)26(31)33/h7-13,16H,3-6,14-15H2,1-2H3
InChIKeyKWBKJJMIXGTCCE-UHFFFAOYSA-N
XLogP4.21
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (CID 130471714) is 6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is Cn1c(=O)n(C)c2cc(N3C(=O)c4cccc5c(N6CCCCCC6)ccc(c45)C3=O)ccc21.
What is the InChIKey of 6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is KWBKJJMIXGTCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-28-22-12-10-17(16-23(22)29(2)27(28)34)31-25(32)19-9-7-8-18-21(30-14-5-3-4-6-15-30)13-11-20(24(18)19)26(31)33/h7-13,16H,3-6,14-15H2,1-2H3.
What are the key properties of 6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 454.53 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 130471714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).