4-benzyl-3,5,7-trimethyl-11-(5-methylfuran-2-yl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene

C24H23N3O — CID 5213825

IUPAC4-benzyl-3,5,7-trimethyl-11-(5-methylfuran-2-yl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene
SMILESCc1ccc(-c2cc3c4c(C)n(Cc5ccccc5)c(C)c4c(C)nn3c2)o1
InChIInChI=1S/C24H23N3O/c1-15-10-11-22(28-15)20-12-21-24-18(4)26(13-19-8-6-5-7-9-19)17(3)23(24)16(2)25-27(21)14-20/h5-12,14H,13H2,1-4H3
InChIKeyXZWDMFCNYSNEPO-UHFFFAOYSA-N
MW369.47 g/mol
LogP5.83
Rot. Bonds3

About 4-benzyl-3,5,7-trimethyl-11-(5-methylfuran-2-yl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene

4-benzyl-3,5,7-trimethyl-11-(5-methylfuran-2-yl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene (PubChem CID 5213825) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-benzyl-3,5,7-trimethyl-11-(5-methylfuran-2-yl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene.

Molecular Properties

Compound Name4-benzyl-3,5,7-trimethyl-11-(5-methylfuran-2-yl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene
PubChem CID5213825
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC Name4-benzyl-3,5,7-trimethyl-11-(5-methylfuran-2-yl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene
SMILESCc1ccc(-c2cc3c4c(C)n(Cc5ccccc5)c(C)c4c(C)nn3c2)o1
InChIInChI=1S/C24H23N3O/c1-15-10-11-22(28-15)20-12-21-24-18(4)26(13-19-8-6-5-7-9-19)17(3)23(24)16(2)25-27(21)14-20/h5-12,14H,13H2,1-4H3
InChIKeyXZWDMFCNYSNEPO-UHFFFAOYSA-N
XLogP5.83
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-3,5,7-trimethyl-11-(5-methylfuran-2-yl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3,5,7-trimethyl-11-(5-methylfuran-2-yl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene?
The IUPAC name of 4-benzyl-3,5,7-trimethyl-11-(5-methylfuran-2-yl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene (CID 5213825) is 4-benzyl-3,5,7-trimethyl-11-(5-methylfuran-2-yl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene.
What is the SMILES notation for 4-benzyl-3,5,7-trimethyl-11-(5-methylfuran-2-yl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene?
The canonical SMILES for 4-benzyl-3,5,7-trimethyl-11-(5-methylfuran-2-yl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene is Cc1ccc(-c2cc3c4c(C)n(Cc5ccccc5)c(C)c4c(C)nn3c2)o1.
What is the InChIKey of 4-benzyl-3,5,7-trimethyl-11-(5-methylfuran-2-yl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene?
The InChIKey is XZWDMFCNYSNEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O/c1-15-10-11-22(28-15)20-12-21-24-18(4)26(13-19-8-6-5-7-9-19)17(3)23(24)16(2)25-27(21)14-20/h5-12,14H,13H2,1-4H3.
What are the key properties of 4-benzyl-3,5,7-trimethyl-11-(5-methylfuran-2-yl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene?
4-benzyl-3,5,7-trimethyl-11-(5-methylfuran-2-yl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene has a molecular weight of 369.47 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3,5,7-trimethyl-11-(5-methylfuran-2-yl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene is sourced from PubChem (CID 5213825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).