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

C16H23N7O — CID 97405516

IUPAC1-[[5-[(3-methylimidazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
SMILESCn1cncc1CN1CCCn2nnc(CN3CCCC3=O)c2C1
InChIInChI=1S/C16H23N7O/c1-20-12-17-8-13(20)9-21-5-3-7-23-15(11-21)14(18-19-23)10-22-6-2-4-16(22)24/h8,12H,2-7,9-11H2,1H3
InChIKeyPBNFCCIQKFJVJT-UHFFFAOYSA-N
MW329.41 g/mol
LogP0.54
Rot. Bonds4

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

1-[[5-[(3-methylimidazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one (PubChem CID 97405516) has the molecular formula C16H23N7O and a molecular weight of 329.41 g/mol. Its IUPAC name is 1-[[5-[(3-methylimidazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[5-[(3-methylimidazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
PubChem CID97405516
Molecular FormulaC16H23N7O
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC Name1-[[5-[(3-methylimidazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
SMILESCn1cncc1CN1CCCn2nnc(CN3CCCC3=O)c2C1
InChIInChI=1S/C16H23N7O/c1-20-12-17-8-13(20)9-21-5-3-7-23-15(11-21)14(18-19-23)10-22-6-2-4-16(22)24/h8,12H,2-7,9-11H2,1H3
InChIKeyPBNFCCIQKFJVJT-UHFFFAOYSA-N
XLogP0.54
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5-Pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one
CID 97405517
1-[[8-(Pyrrolidine-1-carbonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrrolidin-2-one
CID 97519492
1-[[8-[(1-Methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrrolidin-2-one
CID 97519494
(1-Fluorocyclopropyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 131682957
(3,3-Difluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 131683004
(1-Fluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 131683052
N,N-dimethyl-2-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]acetamide
CID 97390226
Cyclobutyl-[1-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 97413598
8-[4-(1-pyrrolidinyl)pentanoyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine
CID 56888257
(4S)-4-pyrrolidin-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one
CID 95711934
(4R)-4-pyrrolidin-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one
CID 95711935
2-Cyclopropyl-1-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97405510

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(3-methylimidazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[5-[(3-methylimidazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one (CID 97405516) is 1-[[5-[(3-methylimidazol-4-yl)methyl]-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-[(3-methylimidazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[5-[(3-methylimidazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one is Cn1cncc1CN1CCCn2nnc(CN3CCCC3=O)c2C1.
What is the InChIKey of 1-[[5-[(3-methylimidazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is PBNFCCIQKFJVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O/c1-20-12-17-8-13(20)9-21-5-3-7-23-15(11-21)14(18-19-23)10-22-6-2-4-16(22)24/h8,12H,2-7,9-11H2,1H3.
What are the key properties of 1-[[5-[(3-methylimidazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one?
1-[[5-[(3-methylimidazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 329.41 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(3-methylimidazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 97405516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).