4-bromo-N-[(10,12-dimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide

C25H20BrN3O2 — CID 176892454

IUPAC4-bromo-N-[(10,12-dimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide
SMILESCN1C(=O)C(C)(CNC(=O)c2ccc(Br)cc2)c2nc3ccccc3c3cccc1c23
InChIInChI=1S/C25H20BrN3O2/c1-25(14-27-23(30)15-10-12-16(26)13-11-15)22-21-18(17-6-3-4-8-19(17)28-22)7-5-9-20(21)29(2)24(25)31/h3-13H,14H2,1-2H3,(H,27,30)
InChIKeyMDDAGUNJOJEKGW-UHFFFAOYSA-N
MW474.36 g/mol
LogP4.81
Rot. Bonds3

About 4-bromo-N-[(10,12-dimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide

4-bromo-N-[(10,12-dimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide (PubChem CID 176892454) has the molecular formula C25H20BrN3O2 and a molecular weight of 474.36 g/mol. Its IUPAC name is 4-bromo-N-[(10,12-dimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(10,12-dimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide
PubChem CID176892454
Molecular FormulaC25H20BrN3O2
Molecular Weight474.36 g/mol
Exact Mass473.07
IUPAC Name4-bromo-N-[(10,12-dimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide
SMILESCN1C(=O)C(C)(CNC(=O)c2ccc(Br)cc2)c2nc3ccccc3c3cccc1c23
InChIInChI=1S/C25H20BrN3O2/c1-25(14-27-23(30)15-10-12-16(26)13-11-15)22-21-18(17-6-3-4-8-19(17)28-22)7-5-9-20(21)29(2)24(25)31/h3-13H,14H2,1-2H3,(H,27,30)
InChIKeyMDDAGUNJOJEKGW-UHFFFAOYSA-N
XLogP4.81
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-bromo-N-[(10,12-dimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide with MolForge

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Related Compounds

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CID 176892431
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CID 154718130
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(10,12-dimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide?
The IUPAC name of 4-bromo-N-[(10,12-dimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide (CID 176892454) is 4-bromo-N-[(10,12-dimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(10,12-dimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide?
The canonical SMILES for 4-bromo-N-[(10,12-dimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide is CN1C(=O)C(C)(CNC(=O)c2ccc(Br)cc2)c2nc3ccccc3c3cccc1c23.
What is the InChIKey of 4-bromo-N-[(10,12-dimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide?
The InChIKey is MDDAGUNJOJEKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O2/c1-25(14-27-23(30)15-10-12-16(26)13-11-15)22-21-18(17-6-3-4-8-19(17)28-22)7-5-9-20(21)29(2)24(25)31/h3-13H,14H2,1-2H3,(H,27,30).
What are the key properties of 4-bromo-N-[(10,12-dimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide?
4-bromo-N-[(10,12-dimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide has a molecular weight of 474.36 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(10,12-dimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide is sourced from PubChem (CID 176892454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).