7-(bromomethyl)-4-(4-fluorophenyl)quinoline-2-carbonitrile;4-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)quinoline-2-carboxamide;morpholine

C42H39BrF2N6O3 — CID 159768404

IUPAC7-(bromomethyl)-4-(4-fluorophenyl)quinoline-2-carbonitrile;4-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)quinoline-2-carboxamide;morpholine
SMILESC1COCCN1.N#Cc1cc(-c2ccc(F)cc2)c2ccc(CBr)cc2n1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCOCC3)cc2n1
InChIInChI=1S/C21H20FN3O2.C17H10BrFN2.C4H9NO/c22-16-4-2-15(3-5-16)18-12-20(21(23)26)24-19-11-14(1-6-17(18)19)13-25-7-9-27-10-8-25;18-9-11-1-6-15-16(12-2-4-13(19)5-3-12)8-14(10-20)21-17(15)7-11;1-3-6-4-2-5-1/h1-6,11-12H,7-10,13H2,(H2,23,26);1-8H,9H2;5H,1-4H2
InChIKeyNFULYCAMOMINMS-UHFFFAOYSA-N
MW793.71 g/mol
LogP7.39
Rot. Bonds6

About 7-(bromomethyl)-4-(4-fluorophenyl)quinoline-2-carbonitrile;4-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)quinoline-2-carboxamide;morpholine

7-(bromomethyl)-4-(4-fluorophenyl)quinoline-2-carbonitrile;4-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)quinoline-2-carboxamide;morpholine (PubChem CID 159768404) has the molecular formula C42H39BrF2N6O3 and a molecular weight of 793.71 g/mol. Its IUPAC name is 7-(bromomethyl)-4-(4-fluorophenyl)quinoline-2-carbonitrile;4-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)quinoline-2-carboxamide;morpholine.

Molecular Properties

Compound Name7-(bromomethyl)-4-(4-fluorophenyl)quinoline-2-carbonitrile;4-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)quinoline-2-carboxamide;morpholine
PubChem CID159768404
Molecular FormulaC42H39BrF2N6O3
Molecular Weight793.71 g/mol
Exact Mass792.22
IUPAC Name7-(bromomethyl)-4-(4-fluorophenyl)quinoline-2-carbonitrile;4-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)quinoline-2-carboxamide;morpholine
SMILESC1COCCN1.N#Cc1cc(-c2ccc(F)cc2)c2ccc(CBr)cc2n1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCOCC3)cc2n1
InChIInChI=1S/C21H20FN3O2.C17H10BrFN2.C4H9NO/c22-16-4-2-15(3-5-16)18-12-20(21(23)26)24-19-11-14(1-6-17(18)19)13-25-7-9-27-10-8-25;18-9-11-1-6-15-16(12-2-4-13(19)5-3-12)8-14(10-20)21-17(15)7-11;1-3-6-4-2-5-1/h1-6,11-12H,7-10,13H2,(H2,23,26);1-8H,9H2;5H,1-4H2
InChIKeyNFULYCAMOMINMS-UHFFFAOYSA-N
XLogP7.39
TPSA126.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.71
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-4-(4-fluorophenyl)quinoline-2-carbonitrile;4-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)quinoline-2-carboxamide;morpholine?
The IUPAC name of 7-(bromomethyl)-4-(4-fluorophenyl)quinoline-2-carbonitrile;4-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)quinoline-2-carboxamide;morpholine (CID 159768404) is 7-(bromomethyl)-4-(4-fluorophenyl)quinoline-2-carbonitrile;4-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)quinoline-2-carboxamide;morpholine.
What is the SMILES notation for 7-(bromomethyl)-4-(4-fluorophenyl)quinoline-2-carbonitrile;4-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)quinoline-2-carboxamide;morpholine?
The canonical SMILES for 7-(bromomethyl)-4-(4-fluorophenyl)quinoline-2-carbonitrile;4-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)quinoline-2-carboxamide;morpholine is C1COCCN1.N#Cc1cc(-c2ccc(F)cc2)c2ccc(CBr)cc2n1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCOCC3)cc2n1.
What is the InChIKey of 7-(bromomethyl)-4-(4-fluorophenyl)quinoline-2-carbonitrile;4-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)quinoline-2-carboxamide;morpholine?
The InChIKey is NFULYCAMOMINMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2.C17H10BrFN2.C4H9NO/c22-16-4-2-15(3-5-16)18-12-20(21(23)26)24-19-11-14(1-6-17(18)19)13-25-7-9-27-10-8-25;18-9-11-1-6-15-16(12-2-4-13(19)5-3-12)8-14(10-20)21-17(15)7-11;1-3-6-4-2-5-1/h1-6,11-12H,7-10,13H2,(H2,23,26);1-8H,9H2;5H,1-4H2.
What are the key properties of 7-(bromomethyl)-4-(4-fluorophenyl)quinoline-2-carbonitrile;4-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)quinoline-2-carboxamide;morpholine?
7-(bromomethyl)-4-(4-fluorophenyl)quinoline-2-carbonitrile;4-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)quinoline-2-carboxamide;morpholine has a molecular weight of 793.71 g/mol, XLogP of 7.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-4-(4-fluorophenyl)quinoline-2-carbonitrile;4-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)quinoline-2-carboxamide;morpholine is sourced from PubChem (CID 159768404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).