1-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one

C29H29F3N6O3 — CID 139391899

IUPAC1-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(CCN3CCC(O)CC3)c2C1=O
InChIInChI=1S/C29H29F3N6O3/c1-18-14-19(27-33-16-20-15-21(29(30,31)32)3-4-23(20)35-27)2-5-24(18)37-12-13-41-25-17-34-38(26(25)28(37)40)11-10-36-8-6-22(39)7-9-36/h2-5,14-17,22,39H,6-13H2,1H3
InChIKeyAFERQXJOLLJISH-UHFFFAOYSA-N
MW566.58 g/mol
LogP4.32
Rot. Bonds5

About 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one

1-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (PubChem CID 139391899) has the molecular formula C29H29F3N6O3 and a molecular weight of 566.58 g/mol. Its IUPAC name is 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.

Molecular Properties

Compound Name1-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
PubChem CID139391899
Molecular FormulaC29H29F3N6O3
Molecular Weight566.58 g/mol
Exact Mass566.23
IUPAC Name1-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(CCN3CCC(O)CC3)c2C1=O
InChIInChI=1S/C29H29F3N6O3/c1-18-14-19(27-33-16-20-15-21(29(30,31)32)3-4-23(20)35-27)2-5-24(18)37-12-13-41-25-17-34-38(26(25)28(37)40)11-10-36-8-6-22(39)7-9-36/h2-5,14-17,22,39H,6-13H2,1H3
InChIKeyAFERQXJOLLJISH-UHFFFAOYSA-N
XLogP4.32
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-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 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The IUPAC name of 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (CID 139391899) is 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.
What is the SMILES notation for 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The canonical SMILES for 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(CCN3CCC(O)CC3)c2C1=O.
What is the InChIKey of 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The InChIKey is AFERQXJOLLJISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O3/c1-18-14-19(27-33-16-20-15-21(29(30,31)32)3-4-23(20)35-27)2-5-24(18)37-12-13-41-25-17-34-38(26(25)28(37)40)11-10-36-8-6-22(39)7-9-36/h2-5,14-17,22,39H,6-13H2,1H3.
What are the key properties of 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
1-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one has a molecular weight of 566.58 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 139391899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).