7-cyclopropyl-10-phenyldiazenyl-3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodec-9-en-11-one

C17H19N5O2 — CID 135774031

IUPAC7-cyclopropyl-10-phenyldiazenyl-3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodec-9-en-11-one
SMILESO=c1[nH]n2c(c1/N=N/c1ccccc1)NC(C1CC1)C1CCOC12
InChIInChI=1S/C17H19N5O2/c23-16-14(20-19-11-4-2-1-3-5-11)15-18-13(10-6-7-10)12-8-9-24-17(12)22(15)21-16/h1-5,10,12-13,17-18H,6-9H2,(H,21,23)/b20-19+
InChIKeyRWDOREPNMHBEFB-FMQUCBEESA-N
MW325.37 g/mol
LogP3.33
Rot. Bonds3

About 7-cyclopropyl-10-phenyldiazenyl-3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodec-9-en-11-one

7-cyclopropyl-10-phenyldiazenyl-3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodec-9-en-11-one (PubChem CID 135774031) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 7-cyclopropyl-10-phenyldiazenyl-3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodec-9-en-11-one.

Molecular Properties

Compound Name7-cyclopropyl-10-phenyldiazenyl-3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodec-9-en-11-one
PubChem CID135774031
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name7-cyclopropyl-10-phenyldiazenyl-3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodec-9-en-11-one
SMILESO=c1[nH]n2c(c1/N=N/c1ccccc1)NC(C1CC1)C1CCOC12
InChIInChI=1S/C17H19N5O2/c23-16-14(20-19-11-4-2-1-3-5-11)15-18-13(10-6-7-10)12-8-9-24-17(12)22(15)21-16/h1-5,10,12-13,17-18H,6-9H2,(H,21,23)/b20-19+
InChIKeyRWDOREPNMHBEFB-FMQUCBEESA-N
XLogP3.33
TPSA83.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-10-phenyldiazenyl-3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodec-9-en-11-one?
The IUPAC name of 7-cyclopropyl-10-phenyldiazenyl-3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodec-9-en-11-one (CID 135774031) is 7-cyclopropyl-10-phenyldiazenyl-3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodec-9-en-11-one.
What is the SMILES notation for 7-cyclopropyl-10-phenyldiazenyl-3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodec-9-en-11-one?
The canonical SMILES for 7-cyclopropyl-10-phenyldiazenyl-3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodec-9-en-11-one is O=c1[nH]n2c(c1/N=N/c1ccccc1)NC(C1CC1)C1CCOC12.
What is the InChIKey of 7-cyclopropyl-10-phenyldiazenyl-3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodec-9-en-11-one?
The InChIKey is RWDOREPNMHBEFB-FMQUCBEESA-N. The full InChI is InChI=1S/C17H19N5O2/c23-16-14(20-19-11-4-2-1-3-5-11)15-18-13(10-6-7-10)12-8-9-24-17(12)22(15)21-16/h1-5,10,12-13,17-18H,6-9H2,(H,21,23)/b20-19+.
What are the key properties of 7-cyclopropyl-10-phenyldiazenyl-3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodec-9-en-11-one?
7-cyclopropyl-10-phenyldiazenyl-3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodec-9-en-11-one has a molecular weight of 325.37 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-10-phenyldiazenyl-3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodec-9-en-11-one is sourced from PubChem (CID 135774031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).