(5E)-3-bromo-N,N-diethyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine

C25H21BrN4O — CID 54580679

IUPAC(5E)-3-bromo-N,N-diethyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine
SMILESCCN(CC)c1ccc2nc3c4ccc(Br)cc4/c(=N/c4ccccn4)cc-3oc2c1
InChIInChI=1S/C25H21BrN4O/c1-3-30(4-2)17-9-11-20-22(14-17)31-23-15-21(28-24-7-5-6-12-27-24)19-13-16(26)8-10-18(19)25(23)29-20/h5-15H,3-4H2,1-2H3/b28-21+
InChIKeyIENDYHSVYUMONR-SGWCAAJKSA-N
MW473.37 g/mol
LogP6.32
Rot. Bonds4

About (5E)-3-bromo-N,N-diethyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine

(5E)-3-bromo-N,N-diethyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine (PubChem CID 54580679) has the molecular formula C25H21BrN4O and a molecular weight of 473.37 g/mol. Its IUPAC name is (5E)-3-bromo-N,N-diethyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine.

Molecular Properties

Compound Name(5E)-3-bromo-N,N-diethyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine
PubChem CID54580679
Molecular FormulaC25H21BrN4O
Molecular Weight473.37 g/mol
Exact Mass472.09
IUPAC Name(5E)-3-bromo-N,N-diethyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine
SMILESCCN(CC)c1ccc2nc3c4ccc(Br)cc4/c(=N/c4ccccn4)cc-3oc2c1
InChIInChI=1S/C25H21BrN4O/c1-3-30(4-2)17-9-11-20-22(14-17)31-23-15-21(28-24-7-5-6-12-27-24)19-13-16(26)8-10-18(19)25(23)29-20/h5-15H,3-4H2,1-2H3/b28-21+
InChIKeyIENDYHSVYUMONR-SGWCAAJKSA-N
XLogP6.32
TPSA54.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 56.32
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 (5E)-3-bromo-N,N-diethyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine?
The IUPAC name of (5E)-3-bromo-N,N-diethyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine (CID 54580679) is (5E)-3-bromo-N,N-diethyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine.
What is the SMILES notation for (5E)-3-bromo-N,N-diethyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine?
The canonical SMILES for (5E)-3-bromo-N,N-diethyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine is CCN(CC)c1ccc2nc3c4ccc(Br)cc4/c(=N/c4ccccn4)cc-3oc2c1.
What is the InChIKey of (5E)-3-bromo-N,N-diethyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine?
The InChIKey is IENDYHSVYUMONR-SGWCAAJKSA-N. The full InChI is InChI=1S/C25H21BrN4O/c1-3-30(4-2)17-9-11-20-22(14-17)31-23-15-21(28-24-7-5-6-12-27-24)19-13-16(26)8-10-18(19)25(23)29-20/h5-15H,3-4H2,1-2H3/b28-21+.
What are the key properties of (5E)-3-bromo-N,N-diethyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine?
(5E)-3-bromo-N,N-diethyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine has a molecular weight of 473.37 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-bromo-N,N-diethyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine is sourced from PubChem (CID 54580679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).