7-methoxy-N-(3-pyrazol-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C17H23N3O2 — CID 75382563

IUPAC7-methoxy-N-(3-pyrazol-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOc1ccc2c(c1)C(NCCCn1cccn1)CCCO2
InChIInChI=1S/C17H23N3O2/c1-21-14-6-7-17-15(13-14)16(5-2-12-22-17)18-8-3-10-20-11-4-9-19-20/h4,6-7,9,11,13,16,18H,2-3,5,8,10,12H2,1H3
InChIKeyVAJDVISAQVMLLV-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.79
Rot. Bonds6

About 7-methoxy-N-(3-pyrazol-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

7-methoxy-N-(3-pyrazol-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 75382563) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 7-methoxy-N-(3-pyrazol-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name7-methoxy-N-(3-pyrazol-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID75382563
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name7-methoxy-N-(3-pyrazol-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOc1ccc2c(c1)C(NCCCn1cccn1)CCCO2
InChIInChI=1S/C17H23N3O2/c1-21-14-6-7-17-15(13-14)16(5-2-12-22-17)18-8-3-10-20-11-4-9-19-20/h4,6-7,9,11,13,16,18H,2-3,5,8,10,12H2,1H3
InChIKeyVAJDVISAQVMLLV-UHFFFAOYSA-N
XLogP2.79
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-(3-pyrazol-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 7-methoxy-N-(3-pyrazol-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 75382563) is 7-methoxy-N-(3-pyrazol-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 7-methoxy-N-(3-pyrazol-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 7-methoxy-N-(3-pyrazol-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is COc1ccc2c(c1)C(NCCCn1cccn1)CCCO2.
What is the InChIKey of 7-methoxy-N-(3-pyrazol-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is VAJDVISAQVMLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-21-14-6-7-17-15(13-14)16(5-2-12-22-17)18-8-3-10-20-11-4-9-19-20/h4,6-7,9,11,13,16,18H,2-3,5,8,10,12H2,1H3.
What are the key properties of 7-methoxy-N-(3-pyrazol-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
7-methoxy-N-(3-pyrazol-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 301.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-(3-pyrazol-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 75382563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).