3-(hydroxymethyl)-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

C23H19F3N6O3 — CID 139391897

IUPAC3-(hydroxymethyl)-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(CO)nn(C)c2C1=O
InChIInChI=1S/C23H19F3N6O3/c1-12-9-13(21-27-10-15-14(29-21)4-6-18(28-15)23(24,25)26)3-5-17(12)32-7-8-35-20-16(11-33)30-31(2)19(20)22(32)34/h3-6,9-10,33H,7-8,11H2,1-2H3
InChIKeyWIBPOSIDMTZJAO-UHFFFAOYSA-N
MW484.44 g/mol
LogP3.28
Rot. Bonds3

About 3-(hydroxymethyl)-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-(hydroxymethyl)-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 139391897) has the molecular formula C23H19F3N6O3 and a molecular weight of 484.44 g/mol. Its IUPAC name is 3-(hydroxymethyl)-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-(hydroxymethyl)-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 CID139391897
Molecular FormulaC23H19F3N6O3
Molecular Weight484.44 g/mol
Exact Mass484.15
IUPAC Name3-(hydroxymethyl)-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(CO)nn(C)c2C1=O
InChIInChI=1S/C23H19F3N6O3/c1-12-9-13(21-27-10-15-14(29-21)4-6-18(28-15)23(24,25)26)3-5-17(12)32-7-8-35-20-16(11-33)30-31(2)19(20)22(32)34/h3-6,9-10,33H,7-8,11H2,1-2H3
InChIKeyWIBPOSIDMTZJAO-UHFFFAOYSA-N
XLogP3.28
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(hydroxymethyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-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-(hydroxymethyl)-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 139391897) is 3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(CO)nn(C)c2C1=O.
What is the InChIKey of 3-(hydroxymethyl)-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 WIBPOSIDMTZJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3/c1-12-9-13(21-27-10-15-14(29-21)4-6-18(28-15)23(24,25)26)3-5-17(12)32-7-8-35-20-16(11-33)30-31(2)19(20)22(32)34/h3-6,9-10,33H,7-8,11H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-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-(hydroxymethyl)-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 484.44 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-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 139391897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).