6-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H15N5O2 — CID 167882783

IUPAC6-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCn1ncc2c(Oc3cccc4c3CCCC(=O)N4)ncnc21
InChIInChI=1S/C16H15N5O2/c1-21-15-11(8-19-21)16(18-9-17-15)23-13-6-3-5-12-10(13)4-2-7-14(22)20-12/h3,5-6,8-9H,2,4,7H2,1H3,(H,20,22)
InChIKeyUCCNKPKVMZYXRT-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.43
Rot. Bonds2

About 6-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-1,3,4,5-tetrahydro-1-benzazepin-2-one

6-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 167882783) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 6-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name6-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID167882783
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name6-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCn1ncc2c(Oc3cccc4c3CCCC(=O)N4)ncnc21
InChIInChI=1S/C16H15N5O2/c1-21-15-11(8-19-21)16(18-9-17-15)23-13-6-3-5-12-10(13)4-2-7-14(22)20-12/h3,5-6,8-9H,2,4,7H2,1H3,(H,20,22)
InChIKeyUCCNKPKVMZYXRT-UHFFFAOYSA-N
XLogP2.43
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 6-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 167882783) is 6-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 6-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 6-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cn1ncc2c(Oc3cccc4c3CCCC(=O)N4)ncnc21.
What is the InChIKey of 6-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is UCCNKPKVMZYXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-21-15-11(8-19-21)16(18-9-17-15)23-13-6-3-5-12-10(13)4-2-7-14(22)20-12/h3,5-6,8-9H,2,4,7H2,1H3,(H,20,22).
What are the key properties of 6-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-1,3,4,5-tetrahydro-1-benzazepin-2-one?
6-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 309.33 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 167882783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).