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

C26H16FN5O2 — CID 2312684

IUPACN-(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
SMILESN#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccccc1F
InChIInChI=1S/C26H16FN5O2/c27-21-11-5-4-10-19(21)25(33)30-23-18(15-28)14-20-24(32(23)16-17-8-2-1-3-9-17)29-22-12-6-7-13-31(22)26(20)34/h1-14H,16H2/b30-23+
InChIKeyHUFSNNPEOKTGOQ-JJKYIXSRSA-N
MW449.45 g/mol
LogP3.45
Rot. Bonds3

About 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

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 (PubChem CID 2312684) has the molecular formula C26H16FN5O2 and a molecular weight of 449.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID2312684
Molecular FormulaC26H16FN5O2
Molecular Weight449.45 g/mol
Exact Mass449.13
IUPAC NameN-(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
SMILESN#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccccc1F
InChIInChI=1S/C26H16FN5O2/c27-21-11-5-4-10-19(21)25(33)30-23-18(15-28)14-20-24(32(23)16-17-8-2-1-3-9-17)29-22-12-6-7-13-31(22)26(20)34/h1-14H,16H2/b30-23+
InChIKeyHUFSNNPEOKTGOQ-JJKYIXSRSA-N
XLogP3.45
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(E)-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)-3-phenylprop-2-enamide
CID 2312679
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
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
ethyl 7-benzyl-2-oxo-6-[2-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 3503941
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-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-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-[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
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 6-(1,3-benzodioxole-5-carbonylimino)-7-benzyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 5056263
7-(cyclodecapentaenylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 166798239
ethyl 6-(2-chloro-6-fluorobenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 3676280

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccccc1F.
What is the InChIKey of 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?
The InChIKey is HUFSNNPEOKTGOQ-JJKYIXSRSA-N. The full InChI is InChI=1S/C26H16FN5O2/c27-21-11-5-4-10-19(21)25(33)30-23-18(15-28)14-20-24(32(23)16-17-8-2-1-3-9-17)29-22-12-6-7-13-31(22)26(20)34/h1-14H,16H2/b30-23+.
What are the key properties of 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?
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 has a molecular weight of 449.45 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2312684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).