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

C15H18FN7O — CID 97405583

IUPAC1-[[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
SMILESO=C1CCCN1Cc1nnc2n1CCCN(c1ncc(F)cn1)C2
InChIInChI=1S/C15H18FN7O/c16-11-7-17-15(18-8-11)22-5-2-6-23-12(19-20-13(23)10-22)9-21-4-1-3-14(21)24/h7-8H,1-6,9-10H2
InChIKeyNRYAHKSPDNLHRA-UHFFFAOYSA-N
MW331.36 g/mol
LogP0.74
Rot. Bonds3

About 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

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 (PubChem CID 97405583) has the molecular formula C15H18FN7O and a molecular weight of 331.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID97405583
Molecular FormulaC15H18FN7O
Molecular Weight331.36 g/mol
Exact Mass331.16
IUPAC Name1-[[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
SMILESO=C1CCCN1Cc1nnc2n1CCCN(c1ncc(F)cn1)C2
InChIInChI=1S/C15H18FN7O/c16-11-7-17-15(18-8-11)22-5-2-6-23-12(19-20-13(23)10-22)9-21-4-1-3-14(21)24/h7-8H,1-6,9-10H2
InChIKeyNRYAHKSPDNLHRA-UHFFFAOYSA-N
XLogP0.74
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
8-(5-Fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97405608
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
3-Fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 155870664
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
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-[2-(7-Pyrimidin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]ethanone
CID 110263032
3-pyrimidin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 126808470
1-[[7-(3-Pyrimidin-5-ylpropanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
CID 131682118
1-pyrimidin-2-yl-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane
CID 131951854

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCCN1Cc1nnc2n1CCCN(c1ncc(F)cn1)C2.
What is the InChIKey of 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?
The InChIKey is NRYAHKSPDNLHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN7O/c16-11-7-17-15(18-8-11)22-5-2-6-23-12(19-20-13(23)10-22)9-21-4-1-3-14(21)24/h7-8H,1-6,9-10H2.
What are the key properties of 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?
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 has a molecular weight of 331.36 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97405583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).