6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C25H26F4N4O3 — CID 178098205

IUPAC6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCC[C@H](Nc1ccc(C(=O)N2CCO[C@@H](C)C2)cc1F)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F
InChIInChI=1S/C25H26F4N4O3/c1-4-20(16-10-17-22(11-18(16)25(27,28)29)30-14(3)31-23(17)34)32-21-6-5-15(9-19(21)26)24(35)33-7-8-36-13(2)12-33/h5-6,9-11,13,20,32H,4,7-8,12H2,1-3H3,(H,30,31,34)/t13-,20-/m0/s1
InChIKeyDOSVZQPCDVPPKT-RBZFPXEDSA-N
MW506.50 g/mol
LogP4.81
Rot. Bonds5

About 6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178098205) has the molecular formula C25H26F4N4O3 and a molecular weight of 506.50 g/mol. Its IUPAC name is 6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178098205
Molecular FormulaC25H26F4N4O3
Molecular Weight506.50 g/mol
Exact Mass506.19
IUPAC Name6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCC[C@H](Nc1ccc(C(=O)N2CCO[C@@H](C)C2)cc1F)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F
InChIInChI=1S/C25H26F4N4O3/c1-4-20(16-10-17-22(11-18(16)25(27,28)29)30-14(3)31-23(17)34)32-21-6-5-15(9-19(21)26)24(35)33-7-8-36-13(2)12-33/h5-6,9-11,13,20,32H,4,7-8,12H2,1-3H3,(H,30,31,34)/t13-,20-/m0/s1
InChIKeyDOSVZQPCDVPPKT-RBZFPXEDSA-N
XLogP4.81
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-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

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178098205) is 6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is CC[C@H](Nc1ccc(C(=O)N2CCO[C@@H](C)C2)cc1F)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F.
What is the InChIKey of 6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is DOSVZQPCDVPPKT-RBZFPXEDSA-N. The full InChI is InChI=1S/C25H26F4N4O3/c1-4-20(16-10-17-22(11-18(16)25(27,28)29)30-14(3)31-23(17)34)32-21-6-5-15(9-19(21)26)24(35)33-7-8-36-13(2)12-33/h5-6,9-11,13,20,32H,4,7-8,12H2,1-3H3,(H,30,31,34)/t13-,20-/m0/s1.
What are the key properties of 6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 506.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178098205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).