2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetic acid

C24H18F3N5O4 — CID 139392024

IUPAC2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetic acid
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cn(CC(=O)O)nc2C1=O
InChIInChI=1S/C24H18F3N5O4/c1-13-8-14(22-28-10-15-9-16(24(25,26)27)3-4-17(15)29-22)2-5-18(13)32-6-7-36-19-11-31(12-20(33)34)30-21(19)23(32)35/h2-5,8-11H,6-7,12H2,1H3,(H,33,34)
InChIKeyNYYPHTHRUHVGBR-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.94
Rot. Bonds4

About 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetic acid

2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetic acid (PubChem CID 139392024) has the molecular formula C24H18F3N5O4 and a molecular weight of 497.43 g/mol. Its IUPAC name is 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetic acid
PubChem CID139392024
Molecular FormulaC24H18F3N5O4
Molecular Weight497.43 g/mol
Exact Mass497.13
IUPAC Name2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetic acid
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cn(CC(=O)O)nc2C1=O
InChIInChI=1S/C24H18F3N5O4/c1-13-8-14(22-28-10-15-9-16(24(25,26)27)3-4-17(15)29-22)2-5-18(13)32-6-7-36-19-11-31(12-20(33)34)30-21(19)23(32)35/h2-5,8-11H,6-7,12H2,1H3,(H,33,34)
InChIKeyNYYPHTHRUHVGBR-UHFFFAOYSA-N
XLogP3.94
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetic acid?
The IUPAC name of 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetic acid (CID 139392024) is 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetic acid is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cn(CC(=O)O)nc2C1=O.
What is the InChIKey of 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetic acid?
The InChIKey is NYYPHTHRUHVGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O4/c1-13-8-14(22-28-10-15-9-16(24(25,26)27)3-4-17(15)29-22)2-5-18(13)32-6-7-36-19-11-31(12-20(33)34)30-21(19)23(32)35/h2-5,8-11H,6-7,12H2,1H3,(H,33,34).
What are the key properties of 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetic acid?
2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetic acid has a molecular weight of 497.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetic acid is sourced from PubChem (CID 139392024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).