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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Related Compounds

4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid
CID 166783450
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid
CID 156879828
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid
CID 155734841
N-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide
CID 166783482
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid
CID 155734580
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid
CID 178012169
4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid
CID 155734547
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane
CID 155734765
2,4-bis[6-butanimidoyl-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-1,5-difluoropentan-3-one
CID 174526624
2-amino-4-(4-fluorophenyl)-3-propan-2-ylquinolin-7-ol;3-hydroxypropanoic acid
CID 156880459
4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid
CID 156879861
2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid
CID 155734761

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).