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)acetamide

C21H15N5O2 — CID 2314916

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)acetamide
SMILESCC(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
InChIInChI=1S/C21H15N5O2/c1-14(27)23-19-16(12-22)11-17-20(26(19)13-15-7-3-2-4-8-15)24-18-9-5-6-10-25(18)21(17)28/h2-11H,13H2,1H3/b23-19+
InChIKeyBDSYBCMDCLKRGK-FCDQGJHFSA-N
MW369.38 g/mol
LogP2.02
Rot. Bonds2

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)acetamide

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)acetamide (PubChem CID 2314916) has the molecular formula C21H15N5O2 and a molecular weight of 369.38 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)acetamide.

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)acetamide
PubChem CID2314916
Molecular FormulaC21H15N5O2
Molecular Weight369.38 g/mol
Exact Mass369.12
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)acetamide
SMILESCC(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
InChIInChI=1S/C21H15N5O2/c1-14(27)23-19-16(12-22)11-17-20(26(19)13-15-7-3-2-4-8-15)24-18-9-5-6-10-25(18)21(17)28/h2-11H,13H2,1H3/b23-19+
InChIKeyBDSYBCMDCLKRGK-FCDQGJHFSA-N
XLogP2.02
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.02
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)acetamide with MolForge

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Related Compounds

6-imino-2-oxo-N-(1-phenylethyl)-7-propyl-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151369
3-{(E)-[(acetyloxy)imino]methyl}-2-(benzylamino)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 135635674
1-benzyl-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxamide
CID 704582
9-Methyl-4-oxo-2-((phenylmethyl)amino)-4H-pyrido(1,2-a)pyrimidine-3-carboxaldehyde
CID 910902
8-methyl-2-phenyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 377423
N-Benzyl-2-imino-10-methyl-5-oxo-1-propyl-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 1050210
N-ethyl-2-imino-10-methyl-1-[(4-methylphenyl)methyl]-5-oxo-3-dipyrido[3,4-c:1',2'-f]pyrimidinecarboxamide
CID 661014
7-benzyl-N-butyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 663961
7-Benzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0,3,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
CID 701423
N,1-dibenzyl-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
CID 1310834
(E)-2-(benzylamino)-3-((benzylimino)methyl)-7-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 1538262
2-(benzylamino)-3-[(E)-(benzylimino)methyl]-4H-pyrido[1,2-a]pyrimidin-4-one
CID 1625442

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)acetamide?
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)acetamide (CID 2314916) 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)acetamide.
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)acetamide?
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)acetamide is CC(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1.
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)acetamide?
The InChIKey is BDSYBCMDCLKRGK-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H15N5O2/c1-14(27)23-19-16(12-22)11-17-20(26(19)13-15-7-3-2-4-8-15)24-18-9-5-6-10-25(18)21(17)28/h2-11H,13H2,1H3/b23-19+.
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)acetamide?
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)acetamide has a molecular weight of 369.38 g/mol, XLogP of 2.02, 2 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)acetamide is sourced from PubChem (CID 2314916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).