5-(3,4-dichlorophenyl)-8-fluoro-N-(2-methoxy-3-pyridinyl)-3-(oxan-4-ylimino)phenazin-2-amine

C29H24Cl2FN5O2 — CID 66806358

IUPAC5-(3,4-dichlorophenyl)-8-fluoro-N-(2-methoxy-3-pyridinyl)-3-(oxan-4-ylimino)phenazin-2-amine
SMILESCOc1ncccc1Nc1cc2nc3cc(F)ccc3n(-c3ccc(Cl)c(Cl)c3)c-2c/c1=N\C1CCOCC1
InChIInChI=1S/C29H24Cl2FN5O2/c1-38-29-22(3-2-10-33-29)35-23-15-26-28(16-24(23)34-18-8-11-39-12-9-18)37(19-5-6-20(30)21(31)14-19)27-7-4-17(32)13-25(27)36-26/h2-7,10,13-16,18,35H,8-9,11-12H2,1H3/b34-24+
InChIKeyWBDJNSDMRUCMPK-JGRMKTMXSA-N
MW564.45 g/mol
LogP6.80
Rot. Bonds5

About 5-(3,4-dichlorophenyl)-8-fluoro-N-(2-methoxy-3-pyridinyl)-3-(oxan-4-ylimino)phenazin-2-amine

5-(3,4-dichlorophenyl)-8-fluoro-N-(2-methoxy-3-pyridinyl)-3-(oxan-4-ylimino)phenazin-2-amine (PubChem CID 66806358) has the molecular formula C29H24Cl2FN5O2 and a molecular weight of 564.45 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-8-fluoro-N-(2-methoxy-3-pyridinyl)-3-(oxan-4-ylimino)phenazin-2-amine.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-8-fluoro-N-(2-methoxy-3-pyridinyl)-3-(oxan-4-ylimino)phenazin-2-amine
PubChem CID66806358
Molecular FormulaC29H24Cl2FN5O2
Molecular Weight564.45 g/mol
Exact Mass563.13
IUPAC Name5-(3,4-dichlorophenyl)-8-fluoro-N-(2-methoxy-3-pyridinyl)-3-(oxan-4-ylimino)phenazin-2-amine
SMILESCOc1ncccc1Nc1cc2nc3cc(F)ccc3n(-c3ccc(Cl)c(Cl)c3)c-2c/c1=N\C1CCOCC1
InChIInChI=1S/C29H24Cl2FN5O2/c1-38-29-22(3-2-10-33-29)35-23-15-26-28(16-24(23)34-18-8-11-39-12-9-18)37(19-5-6-20(30)21(31)14-19)27-7-4-17(32)13-25(27)36-26/h2-7,10,13-16,18,35H,8-9,11-12H2,1H3/b34-24+
InChIKeyWBDJNSDMRUCMPK-JGRMKTMXSA-N
XLogP6.80
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.45
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-8-fluoro-N-(2-methoxy-3-pyridinyl)-3-(oxan-4-ylimino)phenazin-2-amine?
The IUPAC name of 5-(3,4-dichlorophenyl)-8-fluoro-N-(2-methoxy-3-pyridinyl)-3-(oxan-4-ylimino)phenazin-2-amine (CID 66806358) is 5-(3,4-dichlorophenyl)-8-fluoro-N-(2-methoxy-3-pyridinyl)-3-(oxan-4-ylimino)phenazin-2-amine.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-8-fluoro-N-(2-methoxy-3-pyridinyl)-3-(oxan-4-ylimino)phenazin-2-amine?
The canonical SMILES for 5-(3,4-dichlorophenyl)-8-fluoro-N-(2-methoxy-3-pyridinyl)-3-(oxan-4-ylimino)phenazin-2-amine is COc1ncccc1Nc1cc2nc3cc(F)ccc3n(-c3ccc(Cl)c(Cl)c3)c-2c/c1=N\C1CCOCC1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-8-fluoro-N-(2-methoxy-3-pyridinyl)-3-(oxan-4-ylimino)phenazin-2-amine?
The InChIKey is WBDJNSDMRUCMPK-JGRMKTMXSA-N. The full InChI is InChI=1S/C29H24Cl2FN5O2/c1-38-29-22(3-2-10-33-29)35-23-15-26-28(16-24(23)34-18-8-11-39-12-9-18)37(19-5-6-20(30)21(31)14-19)27-7-4-17(32)13-25(27)36-26/h2-7,10,13-16,18,35H,8-9,11-12H2,1H3/b34-24+.
What are the key properties of 5-(3,4-dichlorophenyl)-8-fluoro-N-(2-methoxy-3-pyridinyl)-3-(oxan-4-ylimino)phenazin-2-amine?
5-(3,4-dichlorophenyl)-8-fluoro-N-(2-methoxy-3-pyridinyl)-3-(oxan-4-ylimino)phenazin-2-amine has a molecular weight of 564.45 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-8-fluoro-N-(2-methoxy-3-pyridinyl)-3-(oxan-4-ylimino)phenazin-2-amine is sourced from PubChem (CID 66806358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).