(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

C28H19N5O2 — CID 2312679

IUPAC(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
SMILESN#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)/C=C/c1ccccc1
InChIInChI=1S/C28H19N5O2/c29-18-22-17-23-27(30-24-13-7-8-16-32(24)28(23)35)33(19-21-11-5-2-6-12-21)26(22)31-25(34)15-14-20-9-3-1-4-10-20/h1-17H,19H2/b15-14+,31-26+
InChIKeyNXJZHMUQLLFNMN-YFVRRPPYSA-N
MW457.49 g/mol
LogP3.71
Rot. Bonds4

About (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

(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 (PubChem CID 2312679) has the molecular formula C28H19N5O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2312679
Molecular FormulaC28H19N5O2
Molecular Weight457.49 g/mol
Exact Mass457.15
IUPAC Name(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
SMILESN#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)/C=C/c1ccccc1
InChIInChI=1S/C28H19N5O2/c29-18-22-17-23-27(30-24-13-7-8-16-32(24)28(23)35)33(19-21-11-5-2-6-12-21)26(22)31-25(34)15-14-20-9-3-1-4-10-20/h1-17H,19H2/b15-14+,31-26+
InChIKeyNXJZHMUQLLFNMN-YFVRRPPYSA-N
XLogP3.71
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
3-(4-chlorophenyl)-N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)prop-2-enamide
CID 3711123
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
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
6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 146154486
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 7-benzyl-2-oxo-6-(2-phenoxyacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 5181599
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)/C=C/c1ccccc1.
What is the InChIKey of (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?
The InChIKey is NXJZHMUQLLFNMN-YFVRRPPYSA-N. The full InChI is InChI=1S/C28H19N5O2/c29-18-22-17-23-27(30-24-13-7-8-16-32(24)28(23)35)33(19-21-11-5-2-6-12-21)26(22)31-25(34)15-14-20-9-3-1-4-10-20/h1-17H,19H2/b15-14+,31-26+.
What are the key properties of (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?
(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 has a molecular weight of 457.49 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2312679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).