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

C24H19F3N6O3 — CID 139391951

IUPAC2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetamide
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cn(CC(N)=O)nc2C1=O
InChIInChI=1S/C24H19F3N6O3/c1-13-8-14(22-29-10-15-9-16(24(25,26)27)3-4-17(15)30-22)2-5-18(13)33-6-7-36-19-11-32(12-20(28)34)31-21(19)23(33)35/h2-5,8-11H,6-7,12H2,1H3,(H2,28,34)
InChIKeyNPNHRKPKAUANMI-UHFFFAOYSA-N
MW496.45 g/mol
LogP3.35
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]acetamide

2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetamide (PubChem CID 139391951) has the molecular formula C24H19F3N6O3 and a molecular weight of 496.45 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]acetamide.

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]acetamide
PubChem CID139391951
Molecular FormulaC24H19F3N6O3
Molecular Weight496.45 g/mol
Exact Mass496.15
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]acetamide
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cn(CC(N)=O)nc2C1=O
InChIInChI=1S/C24H19F3N6O3/c1-13-8-14(22-29-10-15-9-16(24(25,26)27)3-4-17(15)30-22)2-5-18(13)33-6-7-36-19-11-32(12-20(28)34)31-21(19)23(33)35/h2-5,8-11H,6-7,12H2,1H3,(H2,28,34)
InChIKeyNPNHRKPKAUANMI-UHFFFAOYSA-N
XLogP3.35
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 53.35
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]acetamide 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]acetamide?
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]acetamide (CID 139391951) 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]acetamide.
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]acetamide?
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]acetamide is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cn(CC(N)=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]acetamide?
The InChIKey is NPNHRKPKAUANMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O3/c1-13-8-14(22-29-10-15-9-16(24(25,26)27)3-4-17(15)30-22)2-5-18(13)33-6-7-36-19-11-32(12-20(28)34)31-21(19)23(33)35/h2-5,8-11H,6-7,12H2,1H3,(H2,28,34).
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]acetamide?
2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetamide has a molecular weight of 496.45 g/mol, XLogP of 3.35, 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]acetamide is sourced from PubChem (CID 139391951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).