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

C23H18F3N5O2 — CID 139391989

IUPAC6-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1C(=O)c2[nH]ncc2OCC1C
InChIInChI=1S/C23H18F3N5O2/c1-12-7-14(21-27-9-15-8-16(23(24,25)26)4-5-17(15)29-21)3-6-18(12)31-13(2)11-33-19-10-28-30-20(19)22(31)32/h3-10,13H,11H2,1-2H3,(H,28,30)
InChIKeyWWIJTPKXOOPUEZ-UHFFFAOYSA-N
MW453.42 g/mol
LogP4.77
Rot. Bonds2

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

6-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one (PubChem CID 139391989) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is 6-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one.

Molecular Properties

Compound Name6-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one
PubChem CID139391989
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name6-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1C(=O)c2[nH]ncc2OCC1C
InChIInChI=1S/C23H18F3N5O2/c1-12-7-14(21-27-9-15-8-16(23(24,25)26)4-5-17(15)29-21)3-6-18(12)31-13(2)11-33-19-10-28-30-20(19)22(31)32/h3-10,13H,11H2,1-2H3,(H,28,30)
InChIKeyWWIJTPKXOOPUEZ-UHFFFAOYSA-N
XLogP4.77
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one?
The IUPAC name of 6-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one (CID 139391989) is 6-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one.
What is the SMILES notation for 6-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one?
The canonical SMILES for 6-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1C(=O)c2[nH]ncc2OCC1C.
What is the InChIKey of 6-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one?
The InChIKey is WWIJTPKXOOPUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-12-7-14(21-27-9-15-8-16(23(24,25)26)4-5-17(15)29-21)3-6-18(12)31-13(2)11-33-19-10-28-30-20(19)22(31)32/h3-10,13H,11H2,1-2H3,(H,28,30).
What are the key properties of 6-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one?
6-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one has a molecular weight of 453.42 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 139391989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).