6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide

C15H15ClN4O2 — CID 133435707

IUPAC6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide
SMILESNC(=O)c1ccc(NC2CCCOc3cc(Cl)ccc32)nn1
InChIInChI=1S/C15H15ClN4O2/c16-9-3-4-10-11(2-1-7-22-13(10)8-9)18-14-6-5-12(15(17)21)19-20-14/h3-6,8,11H,1-2,7H2,(H2,17,21)(H,18,20)
InChIKeyZKQALXQSFSEWGD-UHFFFAOYSA-N
MW318.76 g/mol
LogP2.55
Rot. Bonds3

About 6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide

6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide (PubChem CID 133435707) has the molecular formula C15H15ClN4O2 and a molecular weight of 318.76 g/mol. Its IUPAC name is 6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide
PubChem CID133435707
Molecular FormulaC15H15ClN4O2
Molecular Weight318.76 g/mol
Exact Mass318.09
IUPAC Name6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide
SMILESNC(=O)c1ccc(NC2CCCOc3cc(Cl)ccc32)nn1
InChIInChI=1S/C15H15ClN4O2/c16-9-3-4-10-11(2-1-7-22-13(10)8-9)18-14-6-5-12(15(17)21)19-20-14/h3-6,8,11H,1-2,7H2,(H2,17,21)(H,18,20)
InChIKeyZKQALXQSFSEWGD-UHFFFAOYSA-N
XLogP2.55
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide?
The IUPAC name of 6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide (CID 133435707) is 6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide?
The canonical SMILES for 6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide is NC(=O)c1ccc(NC2CCCOc3cc(Cl)ccc32)nn1.
What is the InChIKey of 6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide?
The InChIKey is ZKQALXQSFSEWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2/c16-9-3-4-10-11(2-1-7-22-13(10)8-9)18-14-6-5-12(15(17)21)19-20-14/h3-6,8,11H,1-2,7H2,(H2,17,21)(H,18,20).
What are the key properties of 6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide?
6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide has a molecular weight of 318.76 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide is sourced from PubChem (CID 133435707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).