3-butyl-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one

C16H16N4O — CID 15401709

IUPAC3-butyl-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
SMILESCCCCc1nnc2c(=O)[nH]c3c(n12)Cc1ccccc1-3
InChIInChI=1S/C16H16N4O/c1-2-3-8-13-18-19-15-16(21)17-14-11-7-5-4-6-10(11)9-12(14)20(13)15/h4-7H,2-3,8-9H2,1H3,(H,17,21)
InChIKeyRYLQJTDPPYUNBT-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.33
Rot. Bonds3

About 3-butyl-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one

3-butyl-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one (PubChem CID 15401709) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-butyl-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one.

Molecular Properties

Compound Name3-butyl-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
PubChem CID15401709
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name3-butyl-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
SMILESCCCCc1nnc2c(=O)[nH]c3c(n12)Cc1ccccc1-3
InChIInChI=1S/C16H16N4O/c1-2-3-8-13-18-19-15-16(21)17-14-11-7-5-4-6-10(11)9-12(14)20(13)15/h4-7H,2-3,8-9H2,1H3,(H,17,21)
InChIKeyRYLQJTDPPYUNBT-UHFFFAOYSA-N
XLogP2.33
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one?
The IUPAC name of 3-butyl-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one (CID 15401709) is 3-butyl-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one.
What is the SMILES notation for 3-butyl-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one?
The canonical SMILES for 3-butyl-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one is CCCCc1nnc2c(=O)[nH]c3c(n12)Cc1ccccc1-3.
What is the InChIKey of 3-butyl-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one?
The InChIKey is RYLQJTDPPYUNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-2-3-8-13-18-19-15-16(21)17-14-11-7-5-4-6-10(11)9-12(14)20(13)15/h4-7H,2-3,8-9H2,1H3,(H,17,21).
What are the key properties of 3-butyl-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one?
3-butyl-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one has a molecular weight of 280.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one is sourced from PubChem (CID 15401709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).