6-benzyl-2,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-9-one

C20H18N4O — CID 617507

IUPAC6-benzyl-2,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-9-one
SMILESO=c1c2c([nH]c3nc4ccccc4n13)CCN(Cc1ccccc1)C2
InChIInChI=1S/C20H18N4O/c25-19-15-13-23(12-14-6-2-1-3-7-14)11-10-16(15)21-20-22-17-8-4-5-9-18(17)24(19)20/h1-9H,10-13H2,(H,21,22)
InChIKeyWBIDFOOGKFNIKK-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.73
Rot. Bonds2

About 6-benzyl-2,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-9-one

6-benzyl-2,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-9-one (PubChem CID 617507) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 6-benzyl-2,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-9-one.

Molecular Properties

Compound Name6-benzyl-2,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-9-one
PubChem CID617507
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name6-benzyl-2,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-9-one
SMILESO=c1c2c([nH]c3nc4ccccc4n13)CCN(Cc1ccccc1)C2
InChIInChI=1S/C20H18N4O/c25-19-15-13-23(12-14-6-2-1-3-7-14)11-10-16(15)21-20-22-17-8-4-5-9-18(17)24(19)20/h1-9H,10-13H2,(H,21,22)
InChIKeyWBIDFOOGKFNIKK-UHFFFAOYSA-N
XLogP2.73
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-9-one?
The IUPAC name of 6-benzyl-2,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-9-one (CID 617507) is 6-benzyl-2,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-9-one.
What is the SMILES notation for 6-benzyl-2,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-9-one?
The canonical SMILES for 6-benzyl-2,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-9-one is O=c1c2c([nH]c3nc4ccccc4n13)CCN(Cc1ccccc1)C2.
What is the InChIKey of 6-benzyl-2,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-9-one?
The InChIKey is WBIDFOOGKFNIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c25-19-15-13-23(12-14-6-2-1-3-7-14)11-10-16(15)21-20-22-17-8-4-5-9-18(17)24(19)20/h1-9H,10-13H2,(H,21,22).
What are the key properties of 6-benzyl-2,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-9-one?
6-benzyl-2,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-9-one has a molecular weight of 330.39 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-9-one is sourced from PubChem (CID 617507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).