4-benzyl-7-methyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one

C21H20N4O — CID 54586394

IUPAC4-benzyl-7-methyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one
SMILESCC12CCc3nn4ccccc4c3C1=NN(Cc1ccccc1)C(=O)C2
InChIInChI=1S/C21H20N4O/c1-21-11-10-16-19(17-9-5-6-12-24(17)22-16)20(21)23-25(18(26)13-21)14-15-7-3-2-4-8-15/h2-9,12H,10-11,13-14H2,1H3
InChIKeyFUHDPTQIFZAVRJ-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.42
Rot. Bonds2

About 4-benzyl-7-methyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one

4-benzyl-7-methyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one (PubChem CID 54586394) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-benzyl-7-methyl-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-7-methyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one
PubChem CID54586394
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name4-benzyl-7-methyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one
SMILESCC12CCc3nn4ccccc4c3C1=NN(Cc1ccccc1)C(=O)C2
InChIInChI=1S/C21H20N4O/c1-21-11-10-16-19(17-9-5-6-12-24(17)22-16)20(21)23-25(18(26)13-21)14-15-7-3-2-4-8-15/h2-9,12H,10-11,13-14H2,1H3
InChIKeyFUHDPTQIFZAVRJ-UHFFFAOYSA-N
XLogP3.42
TPSA49.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-7-methyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-methyl-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-7-methyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one (CID 54586394) is 4-benzyl-7-methyl-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-7-methyl-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-7-methyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one is CC12CCc3nn4ccccc4c3C1=NN(Cc1ccccc1)C(=O)C2.
What is the InChIKey of 4-benzyl-7-methyl-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 FUHDPTQIFZAVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-21-11-10-16-19(17-9-5-6-12-24(17)22-16)20(21)23-25(18(26)13-21)14-15-7-3-2-4-8-15/h2-9,12H,10-11,13-14H2,1H3.
What are the key properties of 4-benzyl-7-methyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one?
4-benzyl-7-methyl-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 344.42 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-methyl-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 54586394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).