7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2-morpholin-4-ylethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one

C28H27F3N6O3 — CID 139392360

IUPAC7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2-morpholin-4-ylethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(CCN3CCOCC3)c2C1=O
InChIInChI=1S/C28H27F3N6O3/c1-18-14-19(26-32-16-20-15-21(28(29,30)31)3-4-22(20)34-26)2-5-23(18)36-10-13-40-24-17-33-37(25(24)27(36)38)7-6-35-8-11-39-12-9-35/h2-5,14-17H,6-13H2,1H3
InChIKeyTYFYCZWKBDOIHC-UHFFFAOYSA-N
MW552.56 g/mol
LogP4.19
Rot. Bonds5

About 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2-morpholin-4-ylethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one

7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2-morpholin-4-ylethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (PubChem CID 139392360) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2-morpholin-4-ylethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.

Molecular Properties

Compound Name7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2-morpholin-4-ylethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
PubChem CID139392360
Molecular FormulaC28H27F3N6O3
Molecular Weight552.56 g/mol
Exact Mass552.21
IUPAC Name7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2-morpholin-4-ylethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(CCN3CCOCC3)c2C1=O
InChIInChI=1S/C28H27F3N6O3/c1-18-14-19(26-32-16-20-15-21(28(29,30)31)3-4-22(20)34-26)2-5-23(18)36-10-13-40-24-17-33-37(25(24)27(36)38)7-6-35-8-11-39-12-9-35/h2-5,14-17H,6-13H2,1H3
InChIKeyTYFYCZWKBDOIHC-UHFFFAOYSA-N
XLogP4.19
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2-morpholin-4-ylethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-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 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2-morpholin-4-ylethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The IUPAC name of 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2-morpholin-4-ylethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (CID 139392360) is 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2-morpholin-4-ylethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.
What is the SMILES notation for 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2-morpholin-4-ylethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The canonical SMILES for 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2-morpholin-4-ylethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(CCN3CCOCC3)c2C1=O.
What is the InChIKey of 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2-morpholin-4-ylethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The InChIKey is TYFYCZWKBDOIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c1-18-14-19(26-32-16-20-15-21(28(29,30)31)3-4-22(20)34-26)2-5-23(18)36-10-13-40-24-17-33-37(25(24)27(36)38)7-6-35-8-11-39-12-9-35/h2-5,14-17H,6-13H2,1H3.
What are the key properties of 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2-morpholin-4-ylethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2-morpholin-4-ylethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one has a molecular weight of 552.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2-morpholin-4-ylethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 139392360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).