3-bromo-6,21-dimethyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one

C20H18BrN3O — CID 86345151

IUPAC3-bromo-6,21-dimethyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one
SMILESCc1ccc2c(c1)c(Br)c1n2CCN2C(=O)c3ccccc3N(C)C12
InChIInChI=1S/C20H18BrN3O/c1-12-7-8-16-14(11-12)17(21)18-19-22(2)15-6-4-3-5-13(15)20(25)24(19)10-9-23(16)18/h3-8,11,19H,9-10H2,1-2H3
InChIKeyVSVSRGIOONEOIE-UHFFFAOYSA-N
MW396.29 g/mol
LogP4.32
Rot. Bonds

About 3-bromo-6,21-dimethyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one

3-bromo-6,21-dimethyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one (PubChem CID 86345151) has the molecular formula C20H18BrN3O and a molecular weight of 396.29 g/mol. Its IUPAC name is 3-bromo-6,21-dimethyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name3-bromo-6,21-dimethyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one
PubChem CID86345151
Molecular FormulaC20H18BrN3O
Molecular Weight396.29 g/mol
Exact Mass395.06
IUPAC Name3-bromo-6,21-dimethyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one
SMILESCc1ccc2c(c1)c(Br)c1n2CCN2C(=O)c3ccccc3N(C)C12
InChIInChI=1S/C20H18BrN3O/c1-12-7-8-16-14(11-12)17(21)18-19-22(2)15-6-4-3-5-13(15)20(25)24(19)10-9-23(16)18/h3-8,11,19H,9-10H2,1-2H3
InChIKeyVSVSRGIOONEOIE-UHFFFAOYSA-N
XLogP4.32
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-bromo-6,21-dimethyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,21-dimethyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one?
The IUPAC name of 3-bromo-6,21-dimethyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one (CID 86345151) is 3-bromo-6,21-dimethyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one.
What is the SMILES notation for 3-bromo-6,21-dimethyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one?
The canonical SMILES for 3-bromo-6,21-dimethyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one is Cc1ccc2c(c1)c(Br)c1n2CCN2C(=O)c3ccccc3N(C)C12.
What is the InChIKey of 3-bromo-6,21-dimethyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one?
The InChIKey is VSVSRGIOONEOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O/c1-12-7-8-16-14(11-12)17(21)18-19-22(2)15-6-4-3-5-13(15)20(25)24(19)10-9-23(16)18/h3-8,11,19H,9-10H2,1-2H3.
What are the key properties of 3-bromo-6,21-dimethyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one?
3-bromo-6,21-dimethyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one has a molecular weight of 396.29 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,21-dimethyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one is sourced from PubChem (CID 86345151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).