7-bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione

C21H12BrN3O2 — CID 5330727

IUPAC7-bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCn1ccc2ccc3c4[nH]c5ccc(Br)cc5c4c4c(c3c21)C(=O)NC4=O
InChIInChI=1S/C21H12BrN3O2/c1-25-7-6-9-2-4-11-15(19(9)25)17-16(20(26)24-21(17)27)14-12-8-10(22)3-5-13(12)23-18(11)14/h2-8,23H,1H3,(H,24,26,27)
InChIKeyQVZXHYBBRPKLEK-UHFFFAOYSA-N
MW418.25 g/mol
LogP4.61
Rot. Bonds

About 7-bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione

7-bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione (PubChem CID 5330727) has the molecular formula C21H12BrN3O2 and a molecular weight of 418.25 g/mol. Its IUPAC name is 7-bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione.

Molecular Properties

Compound Name7-bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
PubChem CID5330727
Molecular FormulaC21H12BrN3O2
Molecular Weight418.25 g/mol
Exact Mass417.01
IUPAC Name7-bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCn1ccc2ccc3c4[nH]c5ccc(Br)cc5c4c4c(c3c21)C(=O)NC4=O
InChIInChI=1S/C21H12BrN3O2/c1-25-7-6-9-2-4-11-15(19(9)25)17-16(20(26)24-21(17)27)14-12-8-10(22)3-5-13(12)23-18(11)14/h2-8,23H,1H3,(H,24,26,27)
InChIKeyQVZXHYBBRPKLEK-UHFFFAOYSA-N
XLogP4.61
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The IUPAC name of 7-bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione (CID 5330727) is 7-bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione.
What is the SMILES notation for 7-bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The canonical SMILES for 7-bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione is Cn1ccc2ccc3c4[nH]c5ccc(Br)cc5c4c4c(c3c21)C(=O)NC4=O.
What is the InChIKey of 7-bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The InChIKey is QVZXHYBBRPKLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrN3O2/c1-25-7-6-9-2-4-11-15(19(9)25)17-16(20(26)24-21(17)27)14-12-8-10(22)3-5-13(12)23-18(11)14/h2-8,23H,1H3,(H,24,26,27).
What are the key properties of 7-bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
7-bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione has a molecular weight of 418.25 g/mol, XLogP of 4.61, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione is sourced from PubChem (CID 5330727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).