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

C22H30N4O4S — CID 135369596

IUPAC2-[(1,1-dihydroxythian-4-yl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
SMILESCN1C[C@H](N2CCc3cn(CC4CCS(O)(O)CC4)nc3C2=O)COc2ccccc21
InChIInChI=1S/C22H30N4O4S/c1-24-14-18(15-30-20-5-3-2-4-19(20)24)26-9-6-17-13-25(23-21(17)22(26)27)12-16-7-10-31(28,29)11-8-16/h2-5,13,16,18,28-29H,6-12,14-15H2,1H3/t18-/m0/s1
InChIKeyQGQXMHIRQZQSOA-SFHVURJKSA-N
MW446.57 g/mol
LogP2.94
Rot. Bonds3

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

2-[(1,1-dihydroxythian-4-yl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one (PubChem CID 135369596) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-[(1,1-dihydroxythian-4-yl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one.

Molecular Properties

Compound Name2-[(1,1-dihydroxythian-4-yl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
PubChem CID135369596
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name2-[(1,1-dihydroxythian-4-yl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
SMILESCN1C[C@H](N2CCc3cn(CC4CCS(O)(O)CC4)nc3C2=O)COc2ccccc21
InChIInChI=1S/C22H30N4O4S/c1-24-14-18(15-30-20-5-3-2-4-19(20)24)26-9-6-17-13-25(23-21(17)22(26)27)12-16-7-10-31(28,29)11-8-16/h2-5,13,16,18,28-29H,6-12,14-15H2,1H3/t18-/m0/s1
InChIKeyQGQXMHIRQZQSOA-SFHVURJKSA-N
XLogP2.94
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dihydroxythian-4-yl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
The IUPAC name of 2-[(1,1-dihydroxythian-4-yl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one (CID 135369596) is 2-[(1,1-dihydroxythian-4-yl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one.
What is the SMILES notation for 2-[(1,1-dihydroxythian-4-yl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
The canonical SMILES for 2-[(1,1-dihydroxythian-4-yl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one is CN1C[C@H](N2CCc3cn(CC4CCS(O)(O)CC4)nc3C2=O)COc2ccccc21.
What is the InChIKey of 2-[(1,1-dihydroxythian-4-yl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
The InChIKey is QGQXMHIRQZQSOA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-24-14-18(15-30-20-5-3-2-4-19(20)24)26-9-6-17-13-25(23-21(17)22(26)27)12-16-7-10-31(28,29)11-8-16/h2-5,13,16,18,28-29H,6-12,14-15H2,1H3/t18-/m0/s1.
What are the key properties of 2-[(1,1-dihydroxythian-4-yl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
2-[(1,1-dihydroxythian-4-yl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one has a molecular weight of 446.57 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dihydroxythian-4-yl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one is sourced from PubChem (CID 135369596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).