[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

C18H21N7O2 — CID 162633464

IUPAC[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESO=C(c1cnn2cccnc12)N1CCc2nc(C3CCOCC3)nn2CC1
InChIInChI=1S/C18H21N7O2/c26-18(14-12-20-25-6-1-5-19-17(14)25)23-7-2-15-21-16(22-24(15)9-8-23)13-3-10-27-11-4-13/h1,5-6,12-13H,2-4,7-11H2
InChIKeyGAZUYAKQZFMIMS-UHFFFAOYSA-N
MW367.41 g/mol
LogP0.91
Rot. Bonds2

About [2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (PubChem CID 162633464) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is [2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.

Molecular Properties

Compound Name[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
PubChem CID162633464
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESO=C(c1cnn2cccnc12)N1CCc2nc(C3CCOCC3)nn2CC1
InChIInChI=1S/C18H21N7O2/c26-18(14-12-20-25-6-1-5-19-17(14)25)23-7-2-15-21-16(22-24(15)9-8-23)13-3-10-27-11-4-13/h1,5-6,12-13H,2-4,7-11H2
InChIKeyGAZUYAKQZFMIMS-UHFFFAOYSA-N
XLogP0.91
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The IUPAC name of [2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (CID 162633464) is [2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.
What is the SMILES notation for [2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The canonical SMILES for [2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is O=C(c1cnn2cccnc12)N1CCc2nc(C3CCOCC3)nn2CC1.
What is the InChIKey of [2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The InChIKey is GAZUYAKQZFMIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c26-18(14-12-20-25-6-1-5-19-17(14)25)23-7-2-15-21-16(22-24(15)9-8-23)13-3-10-27-11-4-13/h1,5-6,12-13H,2-4,7-11H2.
What are the key properties of [2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone has a molecular weight of 367.41 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is sourced from PubChem (CID 162633464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).