7-(furan-2-ylmethyl)-6-imino-2-oxo-N-[(1R)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C25H21N5O3 — CID 1077340

About 7-(furan-2-ylmethyl)-6-imino-2-oxo-N-[(1R)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

7-(furan-2-ylmethyl)-6-imino-2-oxo-N-[(1R)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1077340) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 7-(furan-2-ylmethyl)-6-imino-2-oxo-N-[(1R)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: 7-(furan-2-ylmethyl)-6-imino-2-oxo-N-[(1R)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 1077340
• Molecular Formula: C25H21N5O3
• Molecular Weight: 439.48 g/mol
• Exact Mass: 439.16
• IUPAC Name: 7-(furan-2-ylmethyl)-6-imino-2-oxo-N-[(1R)-1-phenylethyl]-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(=O)N[C@H](C)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
• InChI: InChI=1S/C25H21N5O3/c1-16(17-8-3-2-4-9-17)27-24(31)19-14-20-23(28-21-11-5-6-12-29(21)25(20)32)30(22(19)26)15-18-10-7-13-33-18/h2-14,16,26H,15H2,1H3,(H,27,31)/b26-22+/t16-/m1/s1
• InChIKey: WBIIQCOUPMPNLG-RAFCBBKXSA-N
• XLogP: 3.26
• TPSA: 105.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.48
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-ylmethyl)-6-imino-2-oxo-N-[(1R)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The IUPAC name of 7-(furan-2-ylmethyl)-6-imino-2-oxo-N-[(1R)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1077340) is 7-(furan-2-ylmethyl)-6-imino-2-oxo-N-[(1R)-1-phenylethyl]-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-(furan-2-ylmethyl)-6-imino-2-oxo-N-[(1R)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The canonical SMILES for 7-(furan-2-ylmethyl)-6-imino-2-oxo-N-[(1R)-1-phenylethyl]-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(=O)N[C@H](C)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1.

What is the InChIKey of 7-(furan-2-ylmethyl)-6-imino-2-oxo-N-[(1R)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The InChIKey is WBIIQCOUPMPNLG-RAFCBBKXSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-16(17-8-3-2-4-9-17)27-24(31)19-14-20-23(28-21-11-5-6-12-29(21)25(20)32)30(22(19)26)15-18-10-7-13-33-18/h2-14,16,26H,15H2,1H3,(H,27,31)/b26-22+/t16-/m1/s1.

What are the key properties of 7-(furan-2-ylmethyl)-6-imino-2-oxo-N-[(1R)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

7-(furan-2-ylmethyl)-6-imino-2-oxo-N-[(1R)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(furan-2-ylmethyl)-6-imino-2-oxo-N-[(1R)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 1077340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).