14-iodo-6,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one

C15H10IN3O — CID 90681815

IUPAC14-iodo-6,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESO=C1Cc2c([nH]c3ccc(I)cc23)-c2cccnc2N1
InChIInChI=1S/C15H10IN3O/c16-8-3-4-12-10(6-8)11-7-13(20)19-15-9(14(11)18-12)2-1-5-17-15/h1-6,18H,7H2,(H,17,19,20)
InChIKeyVRSTVDLQULQHMV-UHFFFAOYSA-N
MW375.17 g/mol
LogP3.33
Rot. Bonds

About 14-iodo-6,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one

14-iodo-6,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one (PubChem CID 90681815) has the molecular formula C15H10IN3O and a molecular weight of 375.17 g/mol. Its IUPAC name is 14-iodo-6,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one.

Molecular Properties

Compound Name14-iodo-6,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one
PubChem CID90681815
Molecular FormulaC15H10IN3O
Molecular Weight375.17 g/mol
Exact Mass374.99
IUPAC Name14-iodo-6,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESO=C1Cc2c([nH]c3ccc(I)cc23)-c2cccnc2N1
InChIInChI=1S/C15H10IN3O/c16-8-3-4-12-10(6-8)11-7-13(20)19-15-9(14(11)18-12)2-1-5-17-15/h1-6,18H,7H2,(H,17,19,20)
InChIKeyVRSTVDLQULQHMV-UHFFFAOYSA-N
XLogP3.33
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.17
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 14-iodo-6,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-iodo-6,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one?
The IUPAC name of 14-iodo-6,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one (CID 90681815) is 14-iodo-6,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one.
What is the SMILES notation for 14-iodo-6,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one?
The canonical SMILES for 14-iodo-6,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one is O=C1Cc2c([nH]c3ccc(I)cc23)-c2cccnc2N1.
What is the InChIKey of 14-iodo-6,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one?
The InChIKey is VRSTVDLQULQHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10IN3O/c16-8-3-4-12-10(6-8)11-7-13(20)19-15-9(14(11)18-12)2-1-5-17-15/h1-6,18H,7H2,(H,17,19,20).
What are the key properties of 14-iodo-6,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one?
14-iodo-6,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one has a molecular weight of 375.17 g/mol, XLogP of 3.33, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-iodo-6,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one is sourced from PubChem (CID 90681815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).