2-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-oxazole

C19H15N5O — CID 118159570

IUPAC2-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-oxazole
SMILESCc1nnc2ccc3c(cc(-c4ncco4)n3Cc3ccccc3)n12
InChIInChI=1S/C19H15N5O/c1-13-21-22-18-8-7-15-16(24(13)18)11-17(19-20-9-10-25-19)23(15)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyKOGACXLUTKBYBZ-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.70
Rot. Bonds3

About 2-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-oxazole

2-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-oxazole (PubChem CID 118159570) has the molecular formula C19H15N5O and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-oxazole
PubChem CID118159570
Molecular FormulaC19H15N5O
Molecular Weight329.36 g/mol
Exact Mass329.13
IUPAC Name2-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-oxazole
SMILESCc1nnc2ccc3c(cc(-c4ncco4)n3Cc3ccccc3)n12
InChIInChI=1S/C19H15N5O/c1-13-21-22-18-8-7-15-16(24(13)18)11-17(19-20-9-10-25-19)23(15)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyKOGACXLUTKBYBZ-UHFFFAOYSA-N
XLogP3.70
TPSA61.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-oxazole?
The IUPAC name of 2-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-oxazole (CID 118159570) is 2-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-oxazole.
What is the SMILES notation for 2-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-oxazole?
The canonical SMILES for 2-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-oxazole is Cc1nnc2ccc3c(cc(-c4ncco4)n3Cc3ccccc3)n12.
What is the InChIKey of 2-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-oxazole?
The InChIKey is KOGACXLUTKBYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O/c1-13-21-22-18-8-7-15-16(24(13)18)11-17(19-20-9-10-25-19)23(15)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3.
What are the key properties of 2-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-oxazole?
2-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-oxazole has a molecular weight of 329.36 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-oxazole is sourced from PubChem (CID 118159570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).