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

C24H20ClN5O2 — CID 3742926

IUPAC3-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)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C24H20ClN5O2/c1-2-3-5-12-30-21(28-23(31)16-8-7-9-18(25)13-16)17(15-26)14-19-22(30)27-20-10-4-6-11-29(20)24(19)32/h4,6-11,13-14H,2-3,5,12H2,1H3/b28-21+
InChIKeyMSOUUQLEMKPXMH-SGWCAAJKSA-N
MW445.91 g/mol
LogP4.11
Rot. Bonds5

About 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

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 (PubChem CID 3742926) has the molecular formula C24H20ClN5O2 and a molecular weight of 445.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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 CID3742926
Molecular FormulaC24H20ClN5O2
Molecular Weight445.91 g/mol
Exact Mass445.13
IUPAC Name3-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)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C24H20ClN5O2/c1-2-3-5-12-30-21(28-23(31)16-8-7-9-18(25)13-16)17(15-26)14-19-22(30)27-20-10-4-6-11-29(20)24(19)32/h4,6-11,13-14H,2-3,5,12H2,1H3/b28-21+
InChIKeyMSOUUQLEMKPXMH-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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCn1/c(=N/C(=O)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 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?
The InChIKey is MSOUUQLEMKPXMH-SGWCAAJKSA-N. The full InChI is InChI=1S/C24H20ClN5O2/c1-2-3-5-12-30-21(28-23(31)16-8-7-9-18(25)13-16)17(15-26)14-19-22(30)27-20-10-4-6-11-29(20)24(19)32/h4,6-11,13-14H,2-3,5,12H2,1H3/b28-21+.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 3742926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).