1-(2,2-difluoropropyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide

C19H18F2N6O3 — CID 134607483

IUPAC1-(2,2-difluoropropyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncc3cnn(CC(C)(F)F)c3n2)COc2ccccc21
InChIInChI=1S/C19H18F2N6O3/c1-19(20,21)10-27-16-11(8-23-27)7-22-15(25-16)17(28)24-12-9-30-14-6-4-3-5-13(14)26(2)18(12)29/h3-8,12H,9-10H2,1-2H3,(H,24,28)/t12-/m0/s1
InChIKeyFSZJLZIHYBSDDG-LBPRGKRZSA-N
MW416.39 g/mol
LogP1.64
Rot. Bonds4

About 1-(2,2-difluoropropyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide

1-(2,2-difluoropropyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 134607483) has the molecular formula C19H18F2N6O3 and a molecular weight of 416.39 g/mol. Its IUPAC name is 1-(2,2-difluoropropyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoropropyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID134607483
Molecular FormulaC19H18F2N6O3
Molecular Weight416.39 g/mol
Exact Mass416.14
IUPAC Name1-(2,2-difluoropropyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncc3cnn(CC(C)(F)F)c3n2)COc2ccccc21
InChIInChI=1S/C19H18F2N6O3/c1-19(20,21)10-27-16-11(8-23-27)7-22-15(25-16)17(28)24-12-9-30-14-6-4-3-5-13(14)26(2)18(12)29/h3-8,12H,9-10H2,1-2H3,(H,24,28)/t12-/m0/s1
InChIKeyFSZJLZIHYBSDDG-LBPRGKRZSA-N
XLogP1.64
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoropropyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 1-(2,2-difluoropropyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide (CID 134607483) is 1-(2,2-difluoropropyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 1-(2,2-difluoropropyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 1-(2,2-difluoropropyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncc3cnn(CC(C)(F)F)c3n2)COc2ccccc21.
What is the InChIKey of 1-(2,2-difluoropropyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is FSZJLZIHYBSDDG-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18F2N6O3/c1-19(20,21)10-27-16-11(8-23-27)7-22-15(25-16)17(28)24-12-9-30-14-6-4-3-5-13(14)26(2)18(12)29/h3-8,12H,9-10H2,1-2H3,(H,24,28)/t12-/m0/s1.
What are the key properties of 1-(2,2-difluoropropyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide?
1-(2,2-difluoropropyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 416.39 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoropropyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 134607483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).