4-benzyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one

C20H18N4O — CID 54580522

IUPAC4-benzyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one
SMILESO=C1CC2CCc3nn4ccccc4c3C2=NN1Cc1ccccc1
InChIInChI=1S/C20H18N4O/c25-18-12-15-9-10-16-19(17-8-4-5-11-23(17)21-16)20(15)22-24(18)13-14-6-2-1-3-7-14/h1-8,11,15H,9-10,12-13H2
InChIKeyNKDUEEAIIYMKAZ-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.03
Rot. Bonds2

About 4-benzyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one

4-benzyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one (PubChem CID 54580522) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-benzyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one.

Molecular Properties

Compound Name4-benzyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one
PubChem CID54580522
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name4-benzyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one
SMILESO=C1CC2CCc3nn4ccccc4c3C2=NN1Cc1ccccc1
InChIInChI=1S/C20H18N4O/c25-18-12-15-9-10-16-19(17-8-4-5-11-23(17)21-16)20(15)22-24(18)13-14-6-2-1-3-7-14/h1-8,11,15H,9-10,12-13H2
InChIKeyNKDUEEAIIYMKAZ-UHFFFAOYSA-N
XLogP3.03
TPSA49.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one?
The IUPAC name of 4-benzyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one (CID 54580522) is 4-benzyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one.
What is the SMILES notation for 4-benzyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one?
The canonical SMILES for 4-benzyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one is O=C1CC2CCc3nn4ccccc4c3C2=NN1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one?
The InChIKey is NKDUEEAIIYMKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c25-18-12-15-9-10-16-19(17-8-4-5-11-23(17)21-16)20(15)22-24(18)13-14-6-2-1-3-7-14/h1-8,11,15H,9-10,12-13H2.
What are the key properties of 4-benzyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one?
4-benzyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one has a molecular weight of 330.39 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one is sourced from PubChem (CID 54580522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).