1-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one

C15H19N7O — CID 97405517

IUPAC1-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1nnn2c1CN(c1ncccn1)CCC2
InChIInChI=1S/C15H19N7O/c23-14-4-1-7-20(14)10-12-13-11-21(15-16-5-2-6-17-15)8-3-9-22(13)19-18-12/h2,5-6H,1,3-4,7-11H2
InChIKeyRHCWIGCGGWGJRZ-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.60
Rot. Bonds3

About 1-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one

1-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one (PubChem CID 97405517) has the molecular formula C15H19N7O and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one
PubChem CID97405517
Molecular FormulaC15H19N7O
Molecular Weight313.36 g/mol
Exact Mass313.17
IUPAC Name1-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1nnn2c1CN(c1ncccn1)CCC2
InChIInChI=1S/C15H19N7O/c23-14-4-1-7-20(14)10-12-13-11-21(15-16-5-2-6-17-15)8-3-9-22(13)19-18-12/h2,5-6H,1,3-4,7-11H2
InChIKeyRHCWIGCGGWGJRZ-UHFFFAOYSA-N
XLogP0.60
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one (CID 97405517) is 1-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one is O=C1CCCN1Cc1nnn2c1CN(c1ncccn1)CCC2.
What is the InChIKey of 1-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one?
The InChIKey is RHCWIGCGGWGJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O/c23-14-4-1-7-20(14)10-12-13-11-21(15-16-5-2-6-17-15)8-3-9-22(13)19-18-12/h2,5-6H,1,3-4,7-11H2.
What are the key properties of 1-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one?
1-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one has a molecular weight of 313.36 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 97405517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).