14-bromo-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

C15H10BrN3O — CID 6538896

IUPAC14-bromo-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(Br)cc23)-c2cccnc2N1
InChIInChI=1S/C15H10BrN3O/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)
InChIKeyYZVVOFLCHCBTMZ-UHFFFAOYSA-N
MW328.17 g/mol
LogP3.49
Rot. Bonds

About 14-bromo-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-bromo-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 6538896) has the molecular formula C15H10BrN3O and a molecular weight of 328.17 g/mol. Its IUPAC name is 14-bromo-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-bromo-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 CID6538896
Molecular FormulaC15H10BrN3O
Molecular Weight328.17 g/mol
Exact Mass327.00
IUPAC Name14-bromo-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(Br)cc23)-c2cccnc2N1
InChIInChI=1S/C15H10BrN3O/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)
InChIKeyYZVVOFLCHCBTMZ-UHFFFAOYSA-N
XLogP3.49
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 14-bromo-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-bromo-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-bromo-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 6538896) is 14-bromo-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-bromo-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-bromo-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(Br)cc23)-c2cccnc2N1.
What is the InChIKey of 14-bromo-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 YZVVOFLCHCBTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O/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-bromo-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-bromo-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 328.17 g/mol, XLogP of 3.49, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-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 6538896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).