1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]azepan-2-one

C16H24N4O3 — CID 91779400

IUPAC1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]azepan-2-one
SMILESO=C1CCCCCN1CC(=O)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C16H24N4O3/c21-12-13-9-14-10-18(7-4-8-20(14)17-13)16(23)11-19-6-3-1-2-5-15(19)22/h9,21H,1-8,10-12H2
InChIKeyMYSFHRQZIREWEL-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.51
Rot. Bonds3

About 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]azepan-2-one

1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]azepan-2-one (PubChem CID 91779400) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]azepan-2-one
PubChem CID91779400
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]azepan-2-one
SMILESO=C1CCCCCN1CC(=O)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C16H24N4O3/c21-12-13-9-14-10-18(7-4-8-20(14)17-13)16(23)11-19-6-3-1-2-5-15(19)22/h9,21H,1-8,10-12H2
InChIKeyMYSFHRQZIREWEL-UHFFFAOYSA-N
XLogP0.51
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]azepan-2-one (CID 91779400) is 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]azepan-2-one is O=C1CCCCCN1CC(=O)N1CCCn2nc(CO)cc2C1.
What is the InChIKey of 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]azepan-2-one?
The InChIKey is MYSFHRQZIREWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c21-12-13-9-14-10-18(7-4-8-20(14)17-13)16(23)11-19-6-3-1-2-5-15(19)22/h9,21H,1-8,10-12H2.
What are the key properties of 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]azepan-2-one?
1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]azepan-2-one has a molecular weight of 320.39 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 91779400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).