4-bromo-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide

C21H19BrN4O — CID 10202502

IUPAC4-bromo-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide
SMILESCN(C)CCNC(=O)c1cccc2nc3ccc4c(Br)cccc4c3nc12
InChIInChI=1S/C21H19BrN4O/c1-26(2)12-11-23-21(27)15-6-4-8-17-20(15)25-19-14-5-3-7-16(22)13(14)9-10-18(19)24-17/h3-10H,11-12H2,1-2H3,(H,23,27)
InChIKeyXQPBWTPESMDJMM-UHFFFAOYSA-N
MW423.31 g/mol
LogP3.99
Rot. Bonds4

About 4-bromo-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide

4-bromo-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide (PubChem CID 10202502) has the molecular formula C21H19BrN4O and a molecular weight of 423.31 g/mol. Its IUPAC name is 4-bromo-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide
PubChem CID10202502
Molecular FormulaC21H19BrN4O
Molecular Weight423.31 g/mol
Exact Mass422.07
IUPAC Name4-bromo-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide
SMILESCN(C)CCNC(=O)c1cccc2nc3ccc4c(Br)cccc4c3nc12
InChIInChI=1S/C21H19BrN4O/c1-26(2)12-11-23-21(27)15-6-4-8-17-20(15)25-19-14-5-3-7-16(22)13(14)9-10-18(19)24-17/h3-10H,11-12H2,1-2H3,(H,23,27)
InChIKeyXQPBWTPESMDJMM-UHFFFAOYSA-N
XLogP3.99
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide?
The IUPAC name of 4-bromo-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide (CID 10202502) is 4-bromo-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide is CN(C)CCNC(=O)c1cccc2nc3ccc4c(Br)cccc4c3nc12.
What is the InChIKey of 4-bromo-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide?
The InChIKey is XQPBWTPESMDJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O/c1-26(2)12-11-23-21(27)15-6-4-8-17-20(15)25-19-14-5-3-7-16(22)13(14)9-10-18(19)24-17/h3-10H,11-12H2,1-2H3,(H,23,27).
What are the key properties of 4-bromo-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide?
4-bromo-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide has a molecular weight of 423.31 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide is sourced from PubChem (CID 10202502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).