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

C27H24F3N5O3 — CID 139392351

IUPAC7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(oxan-2-yl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(C3CCCCO3)c2C1=O
InChIInChI=1S/C27H24F3N5O3/c1-16-12-17(25-31-14-18-13-19(27(28,29)30)6-7-20(18)33-25)5-8-21(16)34-9-11-37-22-15-32-35(24(22)26(34)36)23-4-2-3-10-38-23/h5-8,12-15,23H,2-4,9-11H2,1H3
InChIKeySEPDNTGSRICSHY-UHFFFAOYSA-N
MW523.52 g/mol
LogP5.56
Rot. Bonds3

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

7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(oxan-2-yl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (PubChem CID 139392351) has the molecular formula C27H24F3N5O3 and a molecular weight of 523.52 g/mol. Its IUPAC name is 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(oxan-2-yl)-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-(oxan-2-yl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
PubChem CID139392351
Molecular FormulaC27H24F3N5O3
Molecular Weight523.52 g/mol
Exact Mass523.18
IUPAC Name7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(oxan-2-yl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(C3CCCCO3)c2C1=O
InChIInChI=1S/C27H24F3N5O3/c1-16-12-17(25-31-14-18-13-19(27(28,29)30)6-7-20(18)33-25)5-8-21(16)34-9-11-37-22-15-32-35(24(22)26(34)36)23-4-2-3-10-38-23/h5-8,12-15,23H,2-4,9-11H2,1H3
InChIKeySEPDNTGSRICSHY-UHFFFAOYSA-N
XLogP5.56
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.52
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(oxan-2-yl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(oxan-2-yl)-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-(oxan-2-yl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (CID 139392351) is 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(oxan-2-yl)-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-(oxan-2-yl)-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-(oxan-2-yl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(C3CCCCO3)c2C1=O.
What is the InChIKey of 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(oxan-2-yl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The InChIKey is SEPDNTGSRICSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O3/c1-16-12-17(25-31-14-18-13-19(27(28,29)30)6-7-20(18)33-25)5-8-21(16)34-9-11-37-22-15-32-35(24(22)26(34)36)23-4-2-3-10-38-23/h5-8,12-15,23H,2-4,9-11H2,1H3.
What are the key properties of 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(oxan-2-yl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(oxan-2-yl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one has a molecular weight of 523.52 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(oxan-2-yl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 139392351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).