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

C16H21N7O — CID 97405586

IUPAC1-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
SMILESCc1cnc(N2CCCn3c(CN4CCCC4=O)nnc3C2)nc1
InChIInChI=1S/C16H21N7O/c1-12-8-17-16(18-9-12)22-6-3-7-23-13(19-20-14(23)11-22)10-21-5-2-4-15(21)24/h8-9H,2-7,10-11H2,1H3
InChIKeySGMADZWMRRCNAX-UHFFFAOYSA-N
MW327.39 g/mol
LogP0.91
Rot. Bonds3

About 1-[[8-(5-methylpyrimidin-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-(5-methylpyrimidin-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 97405586) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-[[8-(5-methylpyrimidin-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-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
PubChem CID97405586
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name1-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
SMILESCc1cnc(N2CCCn3c(CN4CCCC4=O)nnc3C2)nc1
InChIInChI=1S/C16H21N7O/c1-12-8-17-16(18-9-12)22-6-3-7-23-13(19-20-14(23)11-22)10-21-5-2-4-15(21)24/h8-9H,2-7,10-11H2,1H3
InChIKeySGMADZWMRRCNAX-UHFFFAOYSA-N
XLogP0.91
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[8-(5-methylpyrimidin-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

4-(2-Methylimidazol-1-yl)-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one
CID 53568223
1-[4-[(1-Ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 53573096
N-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine
CID 97410168
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
2-Methyl-1-(3-{1-[3-(4-methyl-1H-pyrazol-1-YL)propanoyl]piperidin-4-YL}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-7-YL)propan-1-one
CID 132332269
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
N-{[7-(5-ethylpyrimidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
CID 56718974
8-(5-Methylpyrimidin-2-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97405627
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
1-[3-[[Methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one
CID 97467282

Frequently Asked Questions

What is the IUPAC name of 1-[[8-(5-methylpyrimidin-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-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one (CID 97405586) is 1-[[8-(5-methylpyrimidin-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-(5-methylpyrimidin-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-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one is Cc1cnc(N2CCCn3c(CN4CCCC4=O)nnc3C2)nc1.
What is the InChIKey of 1-[[8-(5-methylpyrimidin-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 SGMADZWMRRCNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c1-12-8-17-16(18-9-12)22-6-3-7-23-13(19-20-14(23)11-22)10-21-5-2-4-15(21)24/h8-9H,2-7,10-11H2,1H3.
What are the key properties of 1-[[8-(5-methylpyrimidin-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-(5-methylpyrimidin-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 327.39 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-(5-methylpyrimidin-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 97405586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).