methyl 6-chloro-3-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazine-4-carboxylate

C16H16ClN3O4 — CID 154783653

IUPACmethyl 6-chloro-3-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nnc1N1CCOc2ccc(OC)cc2C1
InChIInChI=1S/C16H16ClN3O4/c1-22-11-3-4-13-10(7-11)9-20(5-6-24-13)15-12(16(21)23-2)8-14(17)18-19-15/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyXHCFPMYEHKUFAA-UHFFFAOYSA-N
MW349.77 g/mol
LogP2.32
Rot. Bonds3

About methyl 6-chloro-3-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazine-4-carboxylate

methyl 6-chloro-3-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazine-4-carboxylate (PubChem CID 154783653) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is methyl 6-chloro-3-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-3-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazine-4-carboxylate
PubChem CID154783653
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Namemethyl 6-chloro-3-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nnc1N1CCOc2ccc(OC)cc2C1
InChIInChI=1S/C16H16ClN3O4/c1-22-11-3-4-13-10(7-11)9-20(5-6-24-13)15-12(16(21)23-2)8-14(17)18-19-15/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyXHCFPMYEHKUFAA-UHFFFAOYSA-N
XLogP2.32
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazine-4-carboxylate?
The IUPAC name of methyl 6-chloro-3-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazine-4-carboxylate (CID 154783653) is methyl 6-chloro-3-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazine-4-carboxylate.
What is the SMILES notation for methyl 6-chloro-3-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazine-4-carboxylate?
The canonical SMILES for methyl 6-chloro-3-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazine-4-carboxylate is COC(=O)c1cc(Cl)nnc1N1CCOc2ccc(OC)cc2C1.
What is the InChIKey of methyl 6-chloro-3-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazine-4-carboxylate?
The InChIKey is XHCFPMYEHKUFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-22-11-3-4-13-10(7-11)9-20(5-6-24-13)15-12(16(21)23-2)8-14(17)18-19-15/h3-4,7-8H,5-6,9H2,1-2H3.
What are the key properties of methyl 6-chloro-3-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazine-4-carboxylate?
methyl 6-chloro-3-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazine-4-carboxylate has a molecular weight of 349.77 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-3-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazine-4-carboxylate is sourced from PubChem (CID 154783653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).