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

C28H28N4O3 — CID 130472264

IUPAC6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1cc2c(cc1N1C(=O)c3cccc4c(N5CCCCCC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIInChI=1S/C28H28N4O3/c1-17-15-23-24(30(3)28(35)29(23)2)16-22(17)32-26(33)19-10-8-9-18-21(31-13-6-4-5-7-14-31)12-11-20(25(18)19)27(32)34/h8-12,15-16H,4-7,13-14H2,1-3H3
InChIKeyWTCDETRQQLGYTO-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.52
Rot. Bonds2

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

6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 130472264) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID130472264
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1cc2c(cc1N1C(=O)c3cccc4c(N5CCCCCC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIInChI=1S/C28H28N4O3/c1-17-15-23-24(30(3)28(35)29(23)2)16-22(17)32-26(33)19-10-8-9-18-21(31-13-6-4-5-7-14-31)12-11-20(25(18)19)27(32)34/h8-12,15-16H,4-7,13-14H2,1-3H3
InChIKeyWTCDETRQQLGYTO-UHFFFAOYSA-N
XLogP4.52
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471714
6-chloro-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471855
6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472091
6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472090
2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 101081514
6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472066
5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472058
2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1014226
2-[9-benzyl-6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)carbazol-3-yl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 101223130
8-pyrrolidin-1-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 15538594
N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide
CID 1108555
2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 4567837

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (CID 130472264) is 6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCCCCC5)ccc(c34)C1=O)n(C)c(=O)n2C.
What is the InChIKey of 6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is WTCDETRQQLGYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-17-15-23-24(30(3)28(35)29(23)2)16-22(17)32-26(33)19-10-8-9-18-21(31-13-6-4-5-7-14-31)12-11-20(25(18)19)27(32)34/h8-12,15-16H,4-7,13-14H2,1-3H3.
What are the key properties of 6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 468.56 g/mol, XLogP of 4.52, 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-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 130472264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).