3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one

C22H23F3N4O4S — CID 170753667

IUPAC3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one
SMILESC[C@@H](Nc1ccccc1S(C)(=O)=O)c1cc(F)cc2c(=O)n(C(F)F)c(N3CCOCC3)nc12
InChIInChI=1S/C22H23F3N4O4S/c1-13(26-17-5-3-4-6-18(17)34(2,31)32)15-11-14(23)12-16-19(15)27-22(28-7-9-33-10-8-28)29(20(16)30)21(24)25/h3-6,11-13,21,26H,7-10H2,1-2H3/t13-/m1/s1
InChIKeyXFUWHSUEMKDJCN-CYBMUJFWSA-N
MW496.51 g/mol
LogP3.34
Rot. Bonds6

About 3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one

3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one (PubChem CID 170753667) has the molecular formula C22H23F3N4O4S and a molecular weight of 496.51 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one.

Molecular Properties

Compound Name3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one
PubChem CID170753667
Molecular FormulaC22H23F3N4O4S
Molecular Weight496.51 g/mol
Exact Mass496.14
IUPAC Name3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one
SMILESC[C@@H](Nc1ccccc1S(C)(=O)=O)c1cc(F)cc2c(=O)n(C(F)F)c(N3CCOCC3)nc12
InChIInChI=1S/C22H23F3N4O4S/c1-13(26-17-5-3-4-6-18(17)34(2,31)32)15-11-14(23)12-16-19(15)27-22(28-7-9-33-10-8-28)29(20(16)30)21(24)25/h3-6,11-13,21,26H,7-10H2,1-2H3/t13-/m1/s1
InChIKeyXFUWHSUEMKDJCN-CYBMUJFWSA-N
XLogP3.34
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

3-methyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one
CID 170753584
N-[(1R)-1-(2,7-dimethyl-3-morpholin-4-ylquinoxalin-5-yl)ethyl]-2-methylsulfonylaniline
CID 170752990
3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one
CID 170753886
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
8-[1-(2-dimethylphosphorylanilino)ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753683
8-[(1R)-1-(2-bromo-4-fluoroanilino)ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753248
2-[1-(6-chloro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]benzoic acid
CID 170753493
2-[[(1R)-1-(6-methoxy-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753384
8-[1-[2-(2-hydroxyacetyl)anilino]ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753581
2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid
CID 170753603
2-[[(1R)-1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753181
8-[(1R)-1-[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]anilino]ethyl]-6-fluoro-3-methyl-2-(oxan-4-yl)quinazolin-4-one
CID 170753437

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one?
The IUPAC name of 3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one (CID 170753667) is 3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one.
What is the SMILES notation for 3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one?
The canonical SMILES for 3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one is C[C@@H](Nc1ccccc1S(C)(=O)=O)c1cc(F)cc2c(=O)n(C(F)F)c(N3CCOCC3)nc12.
What is the InChIKey of 3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one?
The InChIKey is XFUWHSUEMKDJCN-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23F3N4O4S/c1-13(26-17-5-3-4-6-18(17)34(2,31)32)15-11-14(23)12-16-19(15)27-22(28-7-9-33-10-8-28)29(20(16)30)21(24)25/h3-6,11-13,21,26H,7-10H2,1-2H3/t13-/m1/s1.
What are the key properties of 3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one?
3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one has a molecular weight of 496.51 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one is sourced from PubChem (CID 170753667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).