N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide

C15H14ClN3O3 — CID 75444696

IUPACN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NC1CCCOc2cc(Cl)ccc21)c1ccc(=O)[nH]n1
InChIInChI=1S/C15H14ClN3O3/c16-9-3-4-10-11(2-1-7-22-13(10)8-9)17-15(21)12-5-6-14(20)19-18-12/h3-6,8,11H,1-2,7H2,(H,17,21)(H,19,20)
InChIKeyHQUTXGXAVSIOQX-UHFFFAOYSA-N
MW319.75 g/mol
LogP2.07
Rot. Bonds2

About N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide

N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 75444696) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID75444696
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC NameN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NC1CCCOc2cc(Cl)ccc21)c1ccc(=O)[nH]n1
InChIInChI=1S/C15H14ClN3O3/c16-9-3-4-10-11(2-1-7-22-13(10)8-9)17-15(21)12-5-6-14(20)19-18-12/h3-6,8,11H,1-2,7H2,(H,17,21)(H,19,20)
InChIKeyHQUTXGXAVSIOQX-UHFFFAOYSA-N
XLogP2.07
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-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-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide (CID 75444696) is N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide is O=C(NC1CCCOc2cc(Cl)ccc21)c1ccc(=O)[nH]n1.
What is the InChIKey of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is HQUTXGXAVSIOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c16-9-3-4-10-11(2-1-7-22-13(10)8-9)17-15(21)12-5-6-14(20)19-18-12/h3-6,8,11H,1-2,7H2,(H,17,21)(H,19,20).
What are the key properties of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide?
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 319.75 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 75444696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).