N-cyclopropyl-2-oxo-2-[4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazin-1-yl]acetamide

C18H26N6O4 — CID 55800420

IUPACN-cyclopropyl-2-oxo-2-[4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazin-1-yl]acetamide
SMILESO=C(NC1CC1)C(=O)N1CCN(C(=O)Cn2nc3n(c2=O)CCCCC3)CC1
InChIInChI=1S/C18H26N6O4/c25-15(12-24-18(28)23-7-3-1-2-4-14(23)20-24)21-8-10-22(11-9-21)17(27)16(26)19-13-5-6-13/h13H,1-12H2,(H,19,26)
InChIKeyIJIYTQHGNVQMNX-UHFFFAOYSA-N
MW390.44 g/mol
LogP-1.28
Rot. Bonds3

About N-cyclopropyl-2-oxo-2-[4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazin-1-yl]acetamide

N-cyclopropyl-2-oxo-2-[4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazin-1-yl]acetamide (PubChem CID 55800420) has the molecular formula C18H26N6O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-cyclopropyl-2-oxo-2-[4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-oxo-2-[4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazin-1-yl]acetamide
PubChem CID55800420
Molecular FormulaC18H26N6O4
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC NameN-cyclopropyl-2-oxo-2-[4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazin-1-yl]acetamide
SMILESO=C(NC1CC1)C(=O)N1CCN(C(=O)Cn2nc3n(c2=O)CCCCC3)CC1
InChIInChI=1S/C18H26N6O4/c25-15(12-24-18(28)23-7-3-1-2-4-14(23)20-24)21-8-10-22(11-9-21)17(27)16(26)19-13-5-6-13/h13H,1-12H2,(H,19,26)
InChIKeyIJIYTQHGNVQMNX-UHFFFAOYSA-N
XLogP-1.28
TPSA109.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-oxo-2-[4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazin-1-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-oxo-2-[4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazin-1-yl]acetamide (CID 55800420) is N-cyclopropyl-2-oxo-2-[4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-oxo-2-[4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-oxo-2-[4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazin-1-yl]acetamide is O=C(NC1CC1)C(=O)N1CCN(C(=O)Cn2nc3n(c2=O)CCCCC3)CC1.
What is the InChIKey of N-cyclopropyl-2-oxo-2-[4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazin-1-yl]acetamide?
The InChIKey is IJIYTQHGNVQMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O4/c25-15(12-24-18(28)23-7-3-1-2-4-14(23)20-24)21-8-10-22(11-9-21)17(27)16(26)19-13-5-6-13/h13H,1-12H2,(H,19,26).
What are the key properties of N-cyclopropyl-2-oxo-2-[4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazin-1-yl]acetamide?
N-cyclopropyl-2-oxo-2-[4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazin-1-yl]acetamide has a molecular weight of 390.44 g/mol, XLogP of -1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-oxo-2-[4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 55800420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).