N-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide

C25H27ClFN3O — CID 166783482

IUPACN-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide
SMILES[H]/N=C/c1cc2c(-c3ccc(F)cc3)c(C(C)C)c(Cl)nc2c(C)c1NC(=O)C(C)(C)C
InChIInChI=1S/C25H27ClFN3O/c1-13(2)19-20(15-7-9-17(27)10-8-15)18-11-16(12-28)21(30-24(31)25(4,5)6)14(3)22(18)29-23(19)26/h7-13,28H,1-6H3,(H,30,31)/b28-12+
InChIKeyMQMAHYVXGFKZML-KVSWJAHQSA-N
MW439.96 g/mol
LogP7.11
Rot. Bonds4

About N-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide

N-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide (PubChem CID 166783482) has the molecular formula C25H27ClFN3O and a molecular weight of 439.96 g/mol. Its IUPAC name is N-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide
PubChem CID166783482
Molecular FormulaC25H27ClFN3O
Molecular Weight439.96 g/mol
Exact Mass439.18
IUPAC NameN-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide
SMILES[H]/N=C/c1cc2c(-c3ccc(F)cc3)c(C(C)C)c(Cl)nc2c(C)c1NC(=O)C(C)(C)C
InChIInChI=1S/C25H27ClFN3O/c1-13(2)19-20(15-7-9-17(27)10-8-15)18-11-16(12-28)21(30-24(31)25(4,5)6)14(3)22(18)29-23(19)26/h7-13,28H,1-6H3,(H,30,31)/b28-12+
InChIKeyMQMAHYVXGFKZML-KVSWJAHQSA-N
XLogP7.11
TPSA65.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.96
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide (CID 166783482) is N-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide is [H]/N=C/c1cc2c(-c3ccc(F)cc3)c(C(C)C)c(Cl)nc2c(C)c1NC(=O)C(C)(C)C.
What is the InChIKey of N-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide?
The InChIKey is MQMAHYVXGFKZML-KVSWJAHQSA-N. The full InChI is InChI=1S/C25H27ClFN3O/c1-13(2)19-20(15-7-9-17(27)10-8-15)18-11-16(12-28)21(30-24(31)25(4,5)6)14(3)22(18)29-23(19)26/h7-13,28H,1-6H3,(H,30,31)/b28-12+.
What are the key properties of N-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide?
N-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide has a molecular weight of 439.96 g/mol, XLogP of 7.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 166783482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).