tert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate

C28H26F3N5O4 — CID 139392292

IUPACtert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cn(CC(=O)OC(C)(C)C)nc2C1=O
InChIInChI=1S/C28H26F3N5O4/c1-16-11-17(25-32-13-18-12-19(28(29,30)31)6-7-20(18)33-25)5-8-21(16)36-9-10-39-22-14-35(34-24(22)26(36)38)15-23(37)40-27(2,3)4/h5-8,11-14H,9-10,15H2,1-4H3
InChIKeyKSSOXHWFLCQAOC-UHFFFAOYSA-N
MW553.54 g/mol
LogP5.20
Rot. Bonds4

About tert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate

tert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate (PubChem CID 139392292) has the molecular formula C28H26F3N5O4 and a molecular weight of 553.54 g/mol. Its IUPAC name is tert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate
PubChem CID139392292
Molecular FormulaC28H26F3N5O4
Molecular Weight553.54 g/mol
Exact Mass553.19
IUPAC Nametert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cn(CC(=O)OC(C)(C)C)nc2C1=O
InChIInChI=1S/C28H26F3N5O4/c1-16-11-17(25-32-13-18-12-19(28(29,30)31)6-7-20(18)33-25)5-8-21(16)36-9-10-39-22-14-35(34-24(22)26(36)38)15-23(37)40-27(2,3)4/h5-8,11-14H,9-10,15H2,1-4H3
InChIKeyKSSOXHWFLCQAOC-UHFFFAOYSA-N
XLogP5.20
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate (CID 139392292) is tert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cn(CC(=O)OC(C)(C)C)nc2C1=O.
What is the InChIKey of tert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate?
The InChIKey is KSSOXHWFLCQAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O4/c1-16-11-17(25-32-13-18-12-19(28(29,30)31)6-7-20(18)33-25)5-8-21(16)36-9-10-39-22-14-35(34-24(22)26(36)38)15-23(37)40-27(2,3)4/h5-8,11-14H,9-10,15H2,1-4H3.
What are the key properties of tert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate?
tert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate has a molecular weight of 553.54 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate is sourced from PubChem (CID 139392292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).