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

C25H24F3N7O2 — CID 139392224

IUPAC3-[(dimethylamino)methyl]-1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(-c2ncc3nc(C(F)(F)F)ccc3n2)ccc1N1CCOc2c(CN(C)C)nn(C)c2C1=O
InChIInChI=1S/C25H24F3N7O2/c1-14-11-15(23-29-12-17-16(31-23)6-8-20(30-17)25(26,27)28)5-7-19(14)35-9-10-37-22-18(13-33(2)3)32-34(4)21(22)24(35)36/h5-8,11-12H,9-10,13H2,1-4H3
InChIKeyFUBOVDYFGGCCHZ-UHFFFAOYSA-N
MW511.51 g/mol
LogP3.85
Rot. Bonds4

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

3-[(dimethylamino)methyl]-1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (PubChem CID 139392224) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
PubChem CID139392224
Molecular FormulaC25H24F3N7O2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC Name3-[(dimethylamino)methyl]-1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(-c2ncc3nc(C(F)(F)F)ccc3n2)ccc1N1CCOc2c(CN(C)C)nn(C)c2C1=O
InChIInChI=1S/C25H24F3N7O2/c1-14-11-15(23-29-12-17-16(31-23)6-8-20(30-17)25(26,27)28)5-7-19(14)35-9-10-37-22-18(13-33(2)3)32-34(4)21(22)24(35)36/h5-8,11-12H,9-10,13H2,1-4H3
InChIKeyFUBOVDYFGGCCHZ-UHFFFAOYSA-N
XLogP3.85
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(dimethylamino)methyl]-1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-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 3-[(dimethylamino)methyl]-1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The IUPAC name of 3-[(dimethylamino)methyl]-1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (CID 139392224) is 3-[(dimethylamino)methyl]-1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.
What is the SMILES notation for 3-[(dimethylamino)methyl]-1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The canonical SMILES for 3-[(dimethylamino)methyl]-1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is Cc1cc(-c2ncc3nc(C(F)(F)F)ccc3n2)ccc1N1CCOc2c(CN(C)C)nn(C)c2C1=O.
What is the InChIKey of 3-[(dimethylamino)methyl]-1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The InChIKey is FUBOVDYFGGCCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-14-11-15(23-29-12-17-16(31-23)6-8-20(30-17)25(26,27)28)5-7-19(14)35-9-10-37-22-18(13-33(2)3)32-34(4)21(22)24(35)36/h5-8,11-12H,9-10,13H2,1-4H3.
What are the key properties of 3-[(dimethylamino)methyl]-1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
3-[(dimethylamino)methyl]-1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one has a molecular weight of 511.51 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 139392224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).