3-azido-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione

C19H16N4O2 — CID 2784432

IUPAC3-azido-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
SMILESCCCCC1(N=[N+]=[N-])C(=O)c2cccc3c4ccccc4n(c23)C1=O
InChIInChI=1S/C19H16N4O2/c1-2-3-11-19(21-22-20)17(24)14-9-6-8-13-12-7-4-5-10-15(12)23(16(13)14)18(19)25/h4-10H,2-3,11H2,1H3
InChIKeyCRLPVCKXYGTOHR-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.87
Rot. Bonds4

About 3-azido-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione

3-azido-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione (PubChem CID 2784432) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-azido-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione.

Molecular Properties

Compound Name3-azido-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
PubChem CID2784432
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name3-azido-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
SMILESCCCCC1(N=[N+]=[N-])C(=O)c2cccc3c4ccccc4n(c23)C1=O
InChIInChI=1S/C19H16N4O2/c1-2-3-11-19(21-22-20)17(24)14-9-6-8-13-12-7-4-5-10-15(12)23(16(13)14)18(19)25/h4-10H,2-3,11H2,1H3
InChIKeyCRLPVCKXYGTOHR-UHFFFAOYSA-N
XLogP4.87
TPSA87.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
The IUPAC name of 3-azido-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione (CID 2784432) is 3-azido-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione.
What is the SMILES notation for 3-azido-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
The canonical SMILES for 3-azido-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione is CCCCC1(N=[N+]=[N-])C(=O)c2cccc3c4ccccc4n(c23)C1=O.
What is the InChIKey of 3-azido-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
The InChIKey is CRLPVCKXYGTOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-2-3-11-19(21-22-20)17(24)14-9-6-8-13-12-7-4-5-10-15(12)23(16(13)14)18(19)25/h4-10H,2-3,11H2,1H3.
What are the key properties of 3-azido-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
3-azido-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione has a molecular weight of 332.36 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione is sourced from PubChem (CID 2784432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).