8-[5-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C21H22N4O3 — CID 175611779

IUPAC8-[5-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCc1cnc2c(c1)c(-c1ccc3c(c1)OCCNC3=O)nn2C1CCCCO1
InChIInChI=1S/C21H22N4O3/c1-13-10-16-19(14-5-6-15-17(11-14)27-9-7-22-21(15)26)24-25(20(16)23-12-13)18-4-2-3-8-28-18/h5-6,10-12,18H,2-4,7-9H2,1H3,(H,22,26)
InChIKeyAEFYQAAFKCCMAN-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.23
Rot. Bonds2

About 8-[5-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

8-[5-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 175611779) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 8-[5-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-[5-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID175611779
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name8-[5-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCc1cnc2c(c1)c(-c1ccc3c(c1)OCCNC3=O)nn2C1CCCCO1
InChIInChI=1S/C21H22N4O3/c1-13-10-16-19(14-5-6-15-17(11-14)27-9-7-22-21(15)26)24-25(20(16)23-12-13)18-4-2-3-8-28-18/h5-6,10-12,18H,2-4,7-9H2,1H3,(H,22,26)
InChIKeyAEFYQAAFKCCMAN-UHFFFAOYSA-N
XLogP3.23
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[5-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 8-[5-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 175611779) is 8-[5-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-[5-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-[5-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is Cc1cnc2c(c1)c(-c1ccc3c(c1)OCCNC3=O)nn2C1CCCCO1.
What is the InChIKey of 8-[5-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is AEFYQAAFKCCMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-10-16-19(14-5-6-15-17(11-14)27-9-7-22-21(15)26)24-25(20(16)23-12-13)18-4-2-3-8-28-18/h5-6,10-12,18H,2-4,7-9H2,1H3,(H,22,26).
What are the key properties of 8-[5-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
8-[5-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 378.43 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 175611779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).