5-[[1-(2,4-dichlorophenyl)-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

C22H20Cl2FN3O3 — CID 118903875

IUPAC5-[[1-(2,4-dichlorophenyl)-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C=NC1(COc2ccc(F)c3c2CCC(=O)N3)CCN(c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C22H20Cl2FN3O3/c23-14-1-4-18(16(24)11-14)28-9-7-22(8-10-28,26-13-29)12-31-19-5-3-17(25)21-15(19)2-6-20(30)27-21/h1,3-5,11H,2,6-10,12H2,(H,27,30)
InChIKeyVLXNXQKGEJRGQB-UHFFFAOYSA-N
MW464.32 g/mol
LogP4.77
Rot. Bonds5

About 5-[[1-(2,4-dichlorophenyl)-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

5-[[1-(2,4-dichlorophenyl)-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118903875) has the molecular formula C22H20Cl2FN3O3 and a molecular weight of 464.32 g/mol. Its IUPAC name is 5-[[1-(2,4-dichlorophenyl)-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[1-(2,4-dichlorophenyl)-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID118903875
Molecular FormulaC22H20Cl2FN3O3
Molecular Weight464.32 g/mol
Exact Mass463.09
IUPAC Name5-[[1-(2,4-dichlorophenyl)-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C=NC1(COc2ccc(F)c3c2CCC(=O)N3)CCN(c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C22H20Cl2FN3O3/c23-14-1-4-18(16(24)11-14)28-9-7-22(8-10-28,26-13-29)12-31-19-5-3-17(25)21-15(19)2-6-20(30)27-21/h1,3-5,11H,2,6-10,12H2,(H,27,30)
InChIKeyVLXNXQKGEJRGQB-UHFFFAOYSA-N
XLogP4.77
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[1-(2,4-dichlorophenyl)-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,4-dichlorophenyl)-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[[1-(2,4-dichlorophenyl)-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 118903875) is 5-[[1-(2,4-dichlorophenyl)-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[[1-(2,4-dichlorophenyl)-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[[1-(2,4-dichlorophenyl)-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is O=C=NC1(COc2ccc(F)c3c2CCC(=O)N3)CCN(c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 5-[[1-(2,4-dichlorophenyl)-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is VLXNXQKGEJRGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN3O3/c23-14-1-4-18(16(24)11-14)28-9-7-22(8-10-28,26-13-29)12-31-19-5-3-17(25)21-15(19)2-6-20(30)27-21/h1,3-5,11H,2,6-10,12H2,(H,27,30).
What are the key properties of 5-[[1-(2,4-dichlorophenyl)-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
5-[[1-(2,4-dichlorophenyl)-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 464.32 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,4-dichlorophenyl)-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118903875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).