1-benzyl-3-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidin-2-one

C18H21N5O2 — CID 138024290

IUPAC1-benzyl-3-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidin-2-one
SMILESO=C1C(C(=O)N2CCCn3nncc3C2)CCN1Cc1ccccc1
InChIInChI=1S/C18H21N5O2/c24-17(21-8-4-9-23-15(13-21)11-19-20-23)16-7-10-22(18(16)25)12-14-5-2-1-3-6-14/h1-3,5-6,11,16H,4,7-10,12-13H2
InChIKeyFHRWMPYFUGLJHB-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.06
Rot. Bonds3

About 1-benzyl-3-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidin-2-one

1-benzyl-3-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidin-2-one (PubChem CID 138024290) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-benzyl-3-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidin-2-one
PubChem CID138024290
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name1-benzyl-3-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidin-2-one
SMILESO=C1C(C(=O)N2CCCn3nncc3C2)CCN1Cc1ccccc1
InChIInChI=1S/C18H21N5O2/c24-17(21-8-4-9-23-15(13-21)11-19-20-23)16-7-10-22(18(16)25)12-14-5-2-1-3-6-14/h1-3,5-6,11,16H,4,7-10,12-13H2
InChIKeyFHRWMPYFUGLJHB-UHFFFAOYSA-N
XLogP1.06
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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3-amino-1-benzylpyrrolidin-2-one
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1-benzyl-3-(2-oxopropyl)pyrrolidin-2-one
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ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-benzyl-3-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidin-2-one (CID 138024290) is 1-benzyl-3-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidin-2-one is O=C1C(C(=O)N2CCCn3nncc3C2)CCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidin-2-one?
The InChIKey is FHRWMPYFUGLJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c24-17(21-8-4-9-23-15(13-21)11-19-20-23)16-7-10-22(18(16)25)12-14-5-2-1-3-6-14/h1-3,5-6,11,16H,4,7-10,12-13H2.
What are the key properties of 1-benzyl-3-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidin-2-one?
1-benzyl-3-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidin-2-one has a molecular weight of 339.40 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 138024290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).