4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile

C27H21N3O2 — CID 153356351

IUPAC4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile
SMILESCCN(CC)c1ccc2nc3c4ccc(-c5ccc(C#N)cc5)cc4c(=O)cc-3oc2c1
InChIInChI=1S/C27H21N3O2/c1-3-30(4-2)20-10-12-23-25(14-20)32-26-15-24(31)22-13-19(9-11-21(22)27(26)29-23)18-7-5-17(16-28)6-8-18/h5-15H,3-4H2,1-2H3
InChIKeyLLMWGHQFOKFNJX-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.83
Rot. Bonds4

About 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile

4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile (PubChem CID 153356351) has the molecular formula C27H21N3O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile
PubChem CID153356351
Molecular FormulaC27H21N3O2
Molecular Weight419.48 g/mol
Exact Mass419.16
IUPAC Name4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile
SMILESCCN(CC)c1ccc2nc3c4ccc(-c5ccc(C#N)cc5)cc4c(=O)cc-3oc2c1
InChIInChI=1S/C27H21N3O2/c1-3-30(4-2)20-10-12-23-25(14-20)32-26-15-24(31)22-13-19(9-11-21(22)27(26)29-23)18-7-5-17(16-28)6-8-18/h5-15H,3-4H2,1-2H3
InChIKeyLLMWGHQFOKFNJX-UHFFFAOYSA-N
XLogP5.83
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile?
The IUPAC name of 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile (CID 153356351) is 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile.
What is the SMILES notation for 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile?
The canonical SMILES for 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile is CCN(CC)c1ccc2nc3c4ccc(-c5ccc(C#N)cc5)cc4c(=O)cc-3oc2c1.
What is the InChIKey of 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile?
The InChIKey is LLMWGHQFOKFNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2/c1-3-30(4-2)20-10-12-23-25(14-20)32-26-15-24(31)22-13-19(9-11-21(22)27(26)29-23)18-7-5-17(16-28)6-8-18/h5-15H,3-4H2,1-2H3.
What are the key properties of 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile?
4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile has a molecular weight of 419.48 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile is sourced from PubChem (CID 153356351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).