7-[(4-formylphenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C20H15N5O3 — CID 138579222

IUPAC7-[(4-formylphenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(N)=O)cc2c(=O)n3ccccc3nc2n1Cc1ccc(C=O)cc1
InChIInChI=1S/C20H15N5O3/c21-17-14(18(22)27)9-15-19(23-16-3-1-2-8-24(16)20(15)28)25(17)10-12-4-6-13(11-26)7-5-12/h1-9,11,21H,10H2,(H2,22,27)/b21-17+
InChIKeyTTXWUXHUFNWRFK-HEHNFIMWSA-N
MW373.37 g/mol
LogP1.09
Rot. Bonds4

About 7-[(4-formylphenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

7-[(4-formylphenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 138579222) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is 7-[(4-formylphenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name7-[(4-formylphenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID138579222
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Name7-[(4-formylphenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(N)=O)cc2c(=O)n3ccccc3nc2n1Cc1ccc(C=O)cc1
InChIInChI=1S/C20H15N5O3/c21-17-14(18(22)27)9-15-19(23-16-3-1-2-8-24(16)20(15)28)25(17)10-12-4-6-13(11-26)7-5-12/h1-9,11,21H,10H2,(H2,22,27)/b21-17+
InChIKeyTTXWUXHUFNWRFK-HEHNFIMWSA-N
XLogP1.09
TPSA123.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 7-[(4-formylphenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 7-[(4-formylphenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 138579222) is 7-[(4-formylphenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for 7-[(4-formylphenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 7-[(4-formylphenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(N)=O)cc2c(=O)n3ccccc3nc2n1Cc1ccc(C=O)cc1.
What is the InChIKey of 7-[(4-formylphenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is TTXWUXHUFNWRFK-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H15N5O3/c21-17-14(18(22)27)9-15-19(23-16-3-1-2-8-24(16)20(15)28)25(17)10-12-4-6-13(11-26)7-5-12/h1-9,11,21H,10H2,(H2,22,27)/b21-17+.
What are the key properties of 7-[(4-formylphenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
7-[(4-formylphenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 373.37 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-formylphenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 138579222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).