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

C19H18N6O3 — CID 134607481

IUPAC1-cyclopropyl-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(C4CC4)c3n2)COc2ccccc21
InChIInChI=1S/C19H18N6O3/c1-24-14-4-2-3-5-15(14)28-10-13(19(24)27)22-18(26)16-20-8-11-9-21-25(12-6-7-12)17(11)23-16/h2-5,8-9,12-13H,6-7,10H2,1H3,(H,22,26)/t13-/m0/s1
InChIKeyXTANDMILNAKFQJ-ZDUSSCGKSA-N
MW378.39 g/mol
LogP1.32
Rot. Bonds3

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

1-cyclopropyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 134607481) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is 1-cyclopropyl-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-cyclopropyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID134607481
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name1-cyclopropyl-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(C4CC4)c3n2)COc2ccccc21
InChIInChI=1S/C19H18N6O3/c1-24-14-4-2-3-5-15(14)28-10-13(19(24)27)22-18(26)16-20-8-11-9-21-25(12-6-7-12)17(11)23-16/h2-5,8-9,12-13H,6-7,10H2,1H3,(H,22,26)/t13-/m0/s1
InChIKeyXTANDMILNAKFQJ-ZDUSSCGKSA-N
XLogP1.32
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-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-cyclopropyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide (CID 134607481) is 1-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C4CC4)c3n2)COc2ccccc21.
What is the InChIKey of 1-cyclopropyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is XTANDMILNAKFQJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-24-14-4-2-3-5-15(14)28-10-13(19(24)27)22-18(26)16-20-8-11-9-21-25(12-6-7-12)17(11)23-16/h2-5,8-9,12-13H,6-7,10H2,1H3,(H,22,26)/t13-/m0/s1.
What are the key properties of 1-cyclopropyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazolo[3,4-d]pyrimidine-6-carboxamide?
1-cyclopropyl-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 378.39 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-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 134607481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).