N-[5-cyano-7-(furan-2-ylmethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]acetamide

C20H15N5O3 — CID 2043510

IUPACN-[5-cyano-7-(furan-2-ylmethyl)-11-methyl-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)n3cccc(C)c3nc2n1Cc1ccco1
InChIInChI=1S/C20H15N5O3/c1-12-5-3-7-24-17(12)23-19-16(20(24)27)9-14(10-21)18(22-13(2)26)25(19)11-15-6-4-8-28-15/h3-9H,11H2,1-2H3/b22-18+
InChIKeyLODJCCBZOUUGER-RELWKKBWSA-N
MW373.37 g/mol
LogP1.92
Rot. Bonds2

About N-[5-cyano-7-(furan-2-ylmethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]acetamide

N-[5-cyano-7-(furan-2-ylmethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]acetamide (PubChem CID 2043510) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is N-[5-cyano-7-(furan-2-ylmethyl)-11-methyl-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-[5-cyano-7-(furan-2-ylmethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]acetamide
PubChem CID2043510
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC NameN-[5-cyano-7-(furan-2-ylmethyl)-11-methyl-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)n3cccc(C)c3nc2n1Cc1ccco1
InChIInChI=1S/C20H15N5O3/c1-12-5-3-7-24-17(12)23-19-16(20(24)27)9-14(10-21)18(22-13(2)26)25(19)11-15-6-4-8-28-15/h3-9H,11H2,1-2H3/b22-18+
InChIKeyLODJCCBZOUUGER-RELWKKBWSA-N
XLogP1.92
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-7-(furan-2-ylmethyl)-11-methyl-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-[5-cyano-7-(furan-2-ylmethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]acetamide (CID 2043510) is N-[5-cyano-7-(furan-2-ylmethyl)-11-methyl-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-[5-cyano-7-(furan-2-ylmethyl)-11-methyl-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-[5-cyano-7-(furan-2-ylmethyl)-11-methyl-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)n3cccc(C)c3nc2n1Cc1ccco1.
What is the InChIKey of N-[5-cyano-7-(furan-2-ylmethyl)-11-methyl-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 LODJCCBZOUUGER-RELWKKBWSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-12-5-3-7-24-17(12)23-19-16(20(24)27)9-14(10-21)18(22-13(2)26)25(19)11-15-6-4-8-28-15/h3-9H,11H2,1-2H3/b22-18+.
What are the key properties of N-[5-cyano-7-(furan-2-ylmethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]acetamide?
N-[5-cyano-7-(furan-2-ylmethyl)-11-methyl-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 373.37 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-7-(furan-2-ylmethyl)-11-methyl-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 2043510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).