1-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one

C15H19N7O — CID 97410165

IUPAC1-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1nnc2n1CCCN(c1ncccn1)C2
InChIInChI=1S/C15H19N7O/c23-14-4-1-7-20(14)10-12-18-19-13-11-21(8-3-9-22(12)13)15-16-5-2-6-17-15/h2,5-6H,1,3-4,7-11H2
InChIKeyHZRDDBJLEFGUJU-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.60
Rot. Bonds3

About 1-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one

1-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one (PubChem CID 97410165) has the molecular formula C15H19N7O and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one
PubChem CID97410165
Molecular FormulaC15H19N7O
Molecular Weight313.36 g/mol
Exact Mass313.17
IUPAC Name1-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1nnc2n1CCCN(c1ncccn1)C2
InChIInChI=1S/C15H19N7O/c23-14-4-1-7-20(14)10-12-18-19-13-11-21(8-3-9-22(12)13)15-16-5-2-6-17-15/h2,5-6H,1,3-4,7-11H2
InChIKeyHZRDDBJLEFGUJU-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

Analyze 1-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one with MolForge

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Related Compounds

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CID 97405517
N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine
CID 97405573
3-(Pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97405603
1-(9-Ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl)-2-pyrazol-1-ylethanone
CID 132335079
1-[9-ethyl-6,7-dihydro-5H-imidazo[1,2-a][1,4]diazepin-8(9H)-yl]-3-(1H-pyrazol-1-yl)-1-propanone
CID 124049457
1-[9-(Propan-2-YL)-5H,6H,7H,8H,9H-imidazo[1,2-A][1,4]diazepin-8-YL]-3-(1H-pyrazol-1-YL)propan-1-one
CID 124049513
1-(4-Pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)butan-1-one
CID 134799869
1-[[8-(5-Fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
CID 97405583
1-[[8-(5-Fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one
CID 131654700
1-[[(6R)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one
CID 97462872
1-[[(6S)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one
CID 97462873

Frequently Asked Questions

What is the IUPAC name of 1-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one (CID 97410165) is 1-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one is O=C1CCCN1Cc1nnc2n1CCCN(c1ncccn1)C2.
What is the InChIKey of 1-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one?
The InChIKey is HZRDDBJLEFGUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O/c23-14-4-1-7-20(14)10-12-18-19-13-11-21(8-3-9-22(12)13)15-16-5-2-6-17-15/h2,5-6H,1,3-4,7-11H2.
What are the key properties of 1-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one?
1-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-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-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 97410165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).