4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide

C26H23FN4O — CID 166783153

IUPAC4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide
SMILES[H]/N=C/c1cc2c(-c3ccc(F)cc3)c(C(C)C)c(-c3ccc(C(N)=O)cc3)nc2cc1N
InChIInChI=1S/C26H23FN4O/c1-14(2)23-24(15-7-9-19(27)10-8-15)20-11-18(13-28)21(29)12-22(20)31-25(23)16-3-5-17(6-4-16)26(30)32/h3-14,28H,29H2,1-2H3,(H2,30,32)/b28-13+
InChIKeyZHNGDAAHYAARSR-XODNFHPESA-N
MW426.50 g/mol
LogP5.51
Rot. Bonds5

About 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide

4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide (PubChem CID 166783153) has the molecular formula C26H23FN4O and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide.

Molecular Properties

Compound Name4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide
PubChem CID166783153
Molecular FormulaC26H23FN4O
Molecular Weight426.50 g/mol
Exact Mass426.19
IUPAC Name4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide
SMILES[H]/N=C/c1cc2c(-c3ccc(F)cc3)c(C(C)C)c(-c3ccc(C(N)=O)cc3)nc2cc1N
InChIInChI=1S/C26H23FN4O/c1-14(2)23-24(15-7-9-19(27)10-8-15)20-11-18(13-28)21(29)12-22(20)31-25(23)16-3-5-17(6-4-16)26(30)32/h3-14,28H,29H2,1-2H3,(H2,30,32)/b28-13+
InChIKeyZHNGDAAHYAARSR-XODNFHPESA-N
XLogP5.51
TPSA105.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide?
The IUPAC name of 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide (CID 166783153) is 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide.
What is the SMILES notation for 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide?
The canonical SMILES for 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide is [H]/N=C/c1cc2c(-c3ccc(F)cc3)c(C(C)C)c(-c3ccc(C(N)=O)cc3)nc2cc1N.
What is the InChIKey of 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide?
The InChIKey is ZHNGDAAHYAARSR-XODNFHPESA-N. The full InChI is InChI=1S/C26H23FN4O/c1-14(2)23-24(15-7-9-19(27)10-8-15)20-11-18(13-28)21(29)12-22(20)31-25(23)16-3-5-17(6-4-16)26(30)32/h3-14,28H,29H2,1-2H3,(H2,30,32)/b28-13+.
What are the key properties of 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide?
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide has a molecular weight of 426.50 g/mol, XLogP of 5.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide is sourced from PubChem (CID 166783153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).