3-methoxy-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine

C9H13N3O — CID 72942395

IUPAC3-methoxy-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
SMILESCOc1cc2c(nn1)CCNCC2
InChIInChI=1S/C9H13N3O/c1-13-9-6-7-2-4-10-5-3-8(7)11-12-9/h6,10H,2-5H2,1H3
InChIKeyOJHRFDMQSVUUQK-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.17
Rot. Bonds1

About 3-methoxy-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine

3-methoxy-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine (PubChem CID 72942395) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-methoxy-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine.

Molecular Properties

Compound Name3-methoxy-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
PubChem CID72942395
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-methoxy-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
SMILESCOc1cc2c(nn1)CCNCC2
InChIInChI=1S/C9H13N3O/c1-13-9-6-7-2-4-10-5-3-8(7)11-12-9/h6,10H,2-5H2,1H3
InChIKeyOJHRFDMQSVUUQK-UHFFFAOYSA-N
XLogP0.17
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 71758737
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CID 163238317
CID 163238317
CID 163382654
CID 163382654
CID 63935143
CID 63935143
CID 63937780
CID 63937780
CID 103374402
CID 103374402
CID 103374469
CID 103374469
CID 103374481
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CID 103374489
CID 103374489

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The IUPAC name of 3-methoxy-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine (CID 72942395) is 3-methoxy-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine.
What is the SMILES notation for 3-methoxy-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The canonical SMILES for 3-methoxy-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine is COc1cc2c(nn1)CCNCC2.
What is the InChIKey of 3-methoxy-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The InChIKey is OJHRFDMQSVUUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-13-9-6-7-2-4-10-5-3-8(7)11-12-9/h6,10H,2-5H2,1H3.
What are the key properties of 3-methoxy-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
3-methoxy-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine has a molecular weight of 179.22 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine is sourced from PubChem (CID 72942395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).