N-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide

C17H18N6O2 — CID 166261370

IUPACN-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
SMILESCC(NC(=O)c1ccc2c(c1)CNCCO2)c1nnc2ncccn12
InChIInChI=1S/C17H18N6O2/c1-11(15-21-22-17-19-5-2-7-23(15)17)20-16(24)12-3-4-14-13(9-12)10-18-6-8-25-14/h2-5,7,9,11,18H,6,8,10H2,1H3,(H,20,24)
InChIKeySISVWCCAJCYXJS-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.10
Rot. Bonds3

About N-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide

N-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide (PubChem CID 166261370) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound NameN-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
PubChem CID166261370
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC NameN-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
SMILESCC(NC(=O)c1ccc2c(c1)CNCCO2)c1nnc2ncccn12
InChIInChI=1S/C17H18N6O2/c1-11(15-21-22-17-19-5-2-7-23(15)17)20-16(24)12-3-4-14-13(9-12)10-18-6-8-25-14/h2-5,7,9,11,18H,6,8,10H2,1H3,(H,20,24)
InChIKeySISVWCCAJCYXJS-UHFFFAOYSA-N
XLogP1.10
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of N-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide (CID 166261370) is N-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for N-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for N-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide is CC(NC(=O)c1ccc2c(c1)CNCCO2)c1nnc2ncccn12.
What is the InChIKey of N-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide?
The InChIKey is SISVWCCAJCYXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-11(15-21-22-17-19-5-2-7-23(15)17)20-16(24)12-3-4-14-13(9-12)10-18-6-8-25-14/h2-5,7,9,11,18H,6,8,10H2,1H3,(H,20,24).
What are the key properties of N-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide?
N-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 166261370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).