5-(4-fluorophenyl)-N-(6-methoxy-3,4-dihydropyridin-5-yl)-3-propan-2-yliminophenazin-2-amine

C27H26FN5O — CID 68632662

IUPAC5-(4-fluorophenyl)-N-(6-methoxy-3,4-dihydropyridin-5-yl)-3-propan-2-yliminophenazin-2-amine
SMILESCOC1=C(Nc2cc3nc4ccccc4n(-c4ccc(F)cc4)c-3c/c2=N\C(C)C)CCC=N1
InChIInChI=1S/C27H26FN5O/c1-17(2)30-23-16-26-24(15-22(23)32-21-8-6-14-29-27(21)34-3)31-20-7-4-5-9-25(20)33(26)19-12-10-18(28)11-13-19/h4-5,7,9-17,32H,6,8H2,1-3H3/b30-23+
InChIKeySLNGYZNAYJSMOB-JJKYIXSRSA-N
MW455.54 g/mol
LogP5.67
Rot. Bonds5

About 5-(4-fluorophenyl)-N-(6-methoxy-3,4-dihydropyridin-5-yl)-3-propan-2-yliminophenazin-2-amine

5-(4-fluorophenyl)-N-(6-methoxy-3,4-dihydropyridin-5-yl)-3-propan-2-yliminophenazin-2-amine (PubChem CID 68632662) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-(6-methoxy-3,4-dihydropyridin-5-yl)-3-propan-2-yliminophenazin-2-amine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-(6-methoxy-3,4-dihydropyridin-5-yl)-3-propan-2-yliminophenazin-2-amine
PubChem CID68632662
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name5-(4-fluorophenyl)-N-(6-methoxy-3,4-dihydropyridin-5-yl)-3-propan-2-yliminophenazin-2-amine
SMILESCOC1=C(Nc2cc3nc4ccccc4n(-c4ccc(F)cc4)c-3c/c2=N\C(C)C)CCC=N1
InChIInChI=1S/C27H26FN5O/c1-17(2)30-23-16-26-24(15-22(23)32-21-8-6-14-29-27(21)34-3)31-20-7-4-5-9-25(20)33(26)19-12-10-18(28)11-13-19/h4-5,7,9-17,32H,6,8H2,1-3H3/b30-23+
InChIKeySLNGYZNAYJSMOB-JJKYIXSRSA-N
XLogP5.67
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)-N-(6-methoxy-3,4-dihydropyridin-5-yl)-3-propan-2-yliminophenazin-2-amine?
The IUPAC name of 5-(4-fluorophenyl)-N-(6-methoxy-3,4-dihydropyridin-5-yl)-3-propan-2-yliminophenazin-2-amine (CID 68632662) is 5-(4-fluorophenyl)-N-(6-methoxy-3,4-dihydropyridin-5-yl)-3-propan-2-yliminophenazin-2-amine.
What is the SMILES notation for 5-(4-fluorophenyl)-N-(6-methoxy-3,4-dihydropyridin-5-yl)-3-propan-2-yliminophenazin-2-amine?
The canonical SMILES for 5-(4-fluorophenyl)-N-(6-methoxy-3,4-dihydropyridin-5-yl)-3-propan-2-yliminophenazin-2-amine is COC1=C(Nc2cc3nc4ccccc4n(-c4ccc(F)cc4)c-3c/c2=N\C(C)C)CCC=N1.
What is the InChIKey of 5-(4-fluorophenyl)-N-(6-methoxy-3,4-dihydropyridin-5-yl)-3-propan-2-yliminophenazin-2-amine?
The InChIKey is SLNGYZNAYJSMOB-JJKYIXSRSA-N. The full InChI is InChI=1S/C27H26FN5O/c1-17(2)30-23-16-26-24(15-22(23)32-21-8-6-14-29-27(21)34-3)31-20-7-4-5-9-25(20)33(26)19-12-10-18(28)11-13-19/h4-5,7,9-17,32H,6,8H2,1-3H3/b30-23+.
What are the key properties of 5-(4-fluorophenyl)-N-(6-methoxy-3,4-dihydropyridin-5-yl)-3-propan-2-yliminophenazin-2-amine?
5-(4-fluorophenyl)-N-(6-methoxy-3,4-dihydropyridin-5-yl)-3-propan-2-yliminophenazin-2-amine has a molecular weight of 455.54 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-(6-methoxy-3,4-dihydropyridin-5-yl)-3-propan-2-yliminophenazin-2-amine is sourced from PubChem (CID 68632662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).