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

C29H27F5N6O2 — CID 139392468

IUPAC1-[2-(4,4-difluoropiperidin-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(F)(F)CC3)c2C1=O
InChIInChI=1S/C29H27F5N6O2/c1-18-14-19(26-35-16-20-15-21(29(32,33)34)3-4-22(20)37-26)2-5-23(18)39-12-13-42-24-17-36-40(25(24)27(39)41)11-10-38-8-6-28(30,31)7-9-38/h2-5,14-17H,6-13H2,1H3
InChIKeyICURCJUQSVNJMK-UHFFFAOYSA-N
MW586.57 g/mol
LogP5.59
Rot. Bonds5

About 1-[2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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 139392468) has the molecular formula C29H27F5N6O2 and a molecular weight of 586.57 g/mol. Its IUPAC name is 1-[2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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 CID139392468
Molecular FormulaC29H27F5N6O2
Molecular Weight586.57 g/mol
Exact Mass586.21
IUPAC Name1-[2-(4,4-difluoropiperidin-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(F)(F)CC3)c2C1=O
InChIInChI=1S/C29H27F5N6O2/c1-18-14-19(26-35-16-20-15-21(29(32,33)34)3-4-22(20)37-26)2-5-23(18)39-12-13-42-24-17-36-40(25(24)27(39)41)11-10-38-8-6-28(30,31)7-9-38/h2-5,14-17H,6-13H2,1H3
InChIKeyICURCJUQSVNJMK-UHFFFAOYSA-N
XLogP5.59
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.57
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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 139392468) is 1-[2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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(F)(F)CC3)c2C1=O.
What is the InChIKey of 1-[2-(4,4-difluoropiperidin-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 ICURCJUQSVNJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N6O2/c1-18-14-19(26-35-16-20-15-21(29(32,33)34)3-4-22(20)37-26)2-5-23(18)39-12-13-42-24-17-36-40(25(24)27(39)41)11-10-38-8-6-28(30,31)7-9-38/h2-5,14-17H,6-13H2,1H3.
What are the key properties of 1-[2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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 586.57 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-difluoropiperidin-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 139392468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).