2-chloro-N-(5-cyano-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)benzamide

C24H20ClN5O2 — CID 3291426

IUPAC2-chloro-N-(5-cyano-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)benzamide
SMILESCCCCCn1/c(=N/C(=O)c2ccccc2Cl)c(C#N)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C24H20ClN5O2/c1-2-3-7-13-30-21(28-23(31)17-9-4-5-10-19(17)25)16(15-26)14-18-22(30)27-20-11-6-8-12-29(20)24(18)32/h4-6,8-12,14H,2-3,7,13H2,1H3/b28-21+
InChIKeyVLLQKUDJHDZZSN-SGWCAAJKSA-N
MW445.91 g/mol
LogP4.11
Rot. Bonds5

About 2-chloro-N-(5-cyano-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)benzamide

2-chloro-N-(5-cyano-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)benzamide (PubChem CID 3291426) has the molecular formula C24H20ClN5O2 and a molecular weight of 445.91 g/mol. Its IUPAC name is 2-chloro-N-(5-cyano-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)benzamide.

Molecular Properties

Compound Name2-chloro-N-(5-cyano-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)benzamide
PubChem CID3291426
Molecular FormulaC24H20ClN5O2
Molecular Weight445.91 g/mol
Exact Mass445.13
IUPAC Name2-chloro-N-(5-cyano-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)benzamide
SMILESCCCCCn1/c(=N/C(=O)c2ccccc2Cl)c(C#N)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C24H20ClN5O2/c1-2-3-7-13-30-21(28-23(31)17-9-4-5-10-19(17)25)16(15-26)14-18-22(30)27-20-11-6-8-12-29(20)24(18)32/h4-6,8-12,14H,2-3,7,13H2,1H3/b28-21+
InChIKeyVLLQKUDJHDZZSN-SGWCAAJKSA-N
XLogP4.11
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-chloro-N-(5-cyano-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

3-chloro-N-(5-cyano-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)benzamide
CID 3742926
4-chloro-N-[5-cyano-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide
CID 3798046
N-[5-cyano-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]pyridine-4-carboxamide
CID 2005111
N-(7-benzyl-5-cyano-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-fluorobenzamide
CID 2312684
N-(5-cyano-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide
CID 2005197
N-[5-cyano-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-nitrobenzamide
CID 2582347
ethyl 6-(4-chlorobenzoyl)imino-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2030267
N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-fluorobenzamide
CID 2002398
N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-methoxybenzamide
CID 3780497
ethyl 7-butyl-6-(2,5-dichlorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2152340
N-(7-butyl-5-cyano-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-4-carboxamide
CID 3772947
N-[5-cyano-7-(3-ethoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methylbenzamide
CID 3417694

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-cyano-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)benzamide?
The IUPAC name of 2-chloro-N-(5-cyano-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)benzamide (CID 3291426) is 2-chloro-N-(5-cyano-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)benzamide.
What is the SMILES notation for 2-chloro-N-(5-cyano-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)benzamide?
The canonical SMILES for 2-chloro-N-(5-cyano-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)benzamide is CCCCCn1/c(=N/C(=O)c2ccccc2Cl)c(C#N)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 2-chloro-N-(5-cyano-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)benzamide?
The InChIKey is VLLQKUDJHDZZSN-SGWCAAJKSA-N. The full InChI is InChI=1S/C24H20ClN5O2/c1-2-3-7-13-30-21(28-23(31)17-9-4-5-10-19(17)25)16(15-26)14-18-22(30)27-20-11-6-8-12-29(20)24(18)32/h4-6,8-12,14H,2-3,7,13H2,1H3/b28-21+.
What are the key properties of 2-chloro-N-(5-cyano-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)benzamide?
2-chloro-N-(5-cyano-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)benzamide has a molecular weight of 445.91 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-cyano-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)benzamide is sourced from PubChem (CID 3291426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).