7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one

C21H15F3N6O2 — CID 139391915

IUPAC7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(-c2ncc3nc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cn[nH]c2C1=O
InChIInChI=1S/C21H15F3N6O2/c1-11-8-12(19-25-9-14-13(28-19)3-5-17(27-14)21(22,23)24)2-4-15(11)30-6-7-32-16-10-26-29-18(16)20(30)31/h2-5,8-10H,6-7H2,1H3,(H,26,29)
InChIKeyQEZCIGPHOAOYDY-UHFFFAOYSA-N
MW440.39 g/mol
LogP3.78
Rot. Bonds2

About 7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one

7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one (PubChem CID 139391915) has the molecular formula C21H15F3N6O2 and a molecular weight of 440.39 g/mol. Its IUPAC name is 7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one.

Molecular Properties

Compound Name7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one
PubChem CID139391915
Molecular FormulaC21H15F3N6O2
Molecular Weight440.39 g/mol
Exact Mass440.12
IUPAC Name7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(-c2ncc3nc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cn[nH]c2C1=O
InChIInChI=1S/C21H15F3N6O2/c1-11-8-12(19-25-9-14-13(28-19)3-5-17(27-14)21(22,23)24)2-4-15(11)30-6-7-32-16-10-26-29-18(16)20(30)31/h2-5,8-10H,6-7H2,1H3,(H,26,29)
InChIKeyQEZCIGPHOAOYDY-UHFFFAOYSA-N
XLogP3.78
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[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)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one?
The IUPAC name of 7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one (CID 139391915) is 7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one.
What is the SMILES notation for 7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one?
The canonical SMILES for 7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one is Cc1cc(-c2ncc3nc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cn[nH]c2C1=O.
What is the InChIKey of 7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one?
The InChIKey is QEZCIGPHOAOYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O2/c1-11-8-12(19-25-9-14-13(28-19)3-5-17(27-14)21(22,23)24)2-4-15(11)30-6-7-32-16-10-26-29-18(16)20(30)31/h2-5,8-10H,6-7H2,1H3,(H,26,29).
What are the key properties of 7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one?
7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one has a molecular weight of 440.39 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydro-1H-pyrazolo[5,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 139391915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).