(3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one

C21H24N4O4 — CID 135308885

IUPAC(3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N2CCc3cn(CC4(C)COC4)nc3C2=O)COc2ccccc21
InChIInChI=1S/C21H24N4O4/c1-21(12-28-13-21)11-24-9-14-7-8-25(20(27)18(14)22-24)16-10-29-17-6-4-3-5-15(17)23(2)19(16)26/h3-6,9,16H,7-8,10-13H2,1-2H3/t16-/m0/s1
InChIKeyZBPVQZRLNQBAGQ-INIZCTEOSA-N
MW396.45 g/mol
LogP1.34
Rot. Bonds3

About (3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 135308885) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is (3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID135308885
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name(3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N2CCc3cn(CC4(C)COC4)nc3C2=O)COc2ccccc21
InChIInChI=1S/C21H24N4O4/c1-21(12-28-13-21)11-24-9-14-7-8-25(20(27)18(14)22-24)16-10-29-17-6-4-3-5-15(17)23(2)19(16)26/h3-6,9,16H,7-8,10-13H2,1-2H3/t16-/m0/s1
InChIKeyZBPVQZRLNQBAGQ-INIZCTEOSA-N
XLogP1.34
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one (CID 135308885) is (3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)[C@@H](N2CCc3cn(CC4(C)COC4)nc3C2=O)COc2ccccc21.
What is the InChIKey of (3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is ZBPVQZRLNQBAGQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-21(12-28-13-21)11-24-9-14-7-8-25(20(27)18(14)22-24)16-10-29-17-6-4-3-5-15(17)23(2)19(16)26/h3-6,9,16H,7-8,10-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 396.45 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 135308885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).