2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-one

C28H23N3O2 — CID 153356345

IUPAC2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-one
SMILESCCN(CC)c1ccc2nc3c4cc(C#Cc5cccc(N)c5)ccc4c(=O)cc-3oc2c1
InChIInChI=1S/C28H23N3O2/c1-3-31(4-2)21-11-13-24-26(16-21)33-27-17-25(32)22-12-10-19(15-23(22)28(27)30-24)9-8-18-6-5-7-20(29)14-18/h5-7,10-17H,3-4,29H2,1-2H3
InChIKeyWPMJMGVVOUPCLZ-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.27
Rot. Bonds3

About 2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-one

2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-one (PubChem CID 153356345) has the molecular formula C28H23N3O2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-one.

Molecular Properties

Compound Name2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-one
PubChem CID153356345
Molecular FormulaC28H23N3O2
Molecular Weight433.51 g/mol
Exact Mass433.18
IUPAC Name2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-one
SMILESCCN(CC)c1ccc2nc3c4cc(C#Cc5cccc(N)c5)ccc4c(=O)cc-3oc2c1
InChIInChI=1S/C28H23N3O2/c1-3-31(4-2)21-11-13-24-26(16-21)33-27-17-25(32)22-12-10-19(15-23(22)28(27)30-24)9-8-18-6-5-7-20(29)14-18/h5-7,10-17H,3-4,29H2,1-2H3
InChIKeyWPMJMGVVOUPCLZ-UHFFFAOYSA-N
XLogP5.27
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-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 2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-one?
The IUPAC name of 2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-one (CID 153356345) is 2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-one.
What is the SMILES notation for 2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-one?
The canonical SMILES for 2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-one is CCN(CC)c1ccc2nc3c4cc(C#Cc5cccc(N)c5)ccc4c(=O)cc-3oc2c1.
What is the InChIKey of 2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-one?
The InChIKey is WPMJMGVVOUPCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2/c1-3-31(4-2)21-11-13-24-26(16-21)33-27-17-25(32)22-12-10-19(15-23(22)28(27)30-24)9-8-18-6-5-7-20(29)14-18/h5-7,10-17H,3-4,29H2,1-2H3.
What are the key properties of 2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-one?
2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-one has a molecular weight of 433.51 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-one is sourced from PubChem (CID 153356345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).