N-cyclobutyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-propan-2-ylacetamide

C16H26N4O2 — CID 71874475

IUPACN-cyclobutyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)Cn1nc2n(c1=O)CCCCC2)C1CCC1
InChIInChI=1S/C16H26N4O2/c1-12(2)20(13-7-6-8-13)15(21)11-19-16(22)18-10-5-3-4-9-14(18)17-19/h12-13H,3-11H2,1-2H3
InChIKeyKQCGKKAQTUUPBT-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.56
Rot. Bonds4

About N-cyclobutyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-propan-2-ylacetamide

N-cyclobutyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-propan-2-ylacetamide (PubChem CID 71874475) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is N-cyclobutyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-cyclobutyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-propan-2-ylacetamide
PubChem CID71874475
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC NameN-cyclobutyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)Cn1nc2n(c1=O)CCCCC2)C1CCC1
InChIInChI=1S/C16H26N4O2/c1-12(2)20(13-7-6-8-13)15(21)11-19-16(22)18-10-5-3-4-9-14(18)17-19/h12-13H,3-11H2,1-2H3
InChIKeyKQCGKKAQTUUPBT-UHFFFAOYSA-N
XLogP1.56
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-propan-2-ylacetamide?
The IUPAC name of N-cyclobutyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-propan-2-ylacetamide (CID 71874475) is N-cyclobutyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for N-cyclobutyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-propan-2-ylacetamide?
The canonical SMILES for N-cyclobutyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-propan-2-ylacetamide is CC(C)N(C(=O)Cn1nc2n(c1=O)CCCCC2)C1CCC1.
What is the InChIKey of N-cyclobutyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-propan-2-ylacetamide?
The InChIKey is KQCGKKAQTUUPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12(2)20(13-7-6-8-13)15(21)11-19-16(22)18-10-5-3-4-9-14(18)17-19/h12-13H,3-11H2,1-2H3.
What are the key properties of N-cyclobutyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-propan-2-ylacetamide?
N-cyclobutyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-propan-2-ylacetamide has a molecular weight of 306.41 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-propan-2-ylacetamide is sourced from PubChem (CID 71874475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).