9-butoxy-10-methoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine

C15H20N4O2 — CID 70849666

IUPAC9-butoxy-10-methoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine
SMILESCCCCOc1cc2c(cc1OC)-c1nnnn1CCC2
InChIInChI=1S/C15H20N4O2/c1-3-4-8-21-14-9-11-6-5-7-19-15(16-17-18-19)12(11)10-13(14)20-2/h9-10H,3-8H2,1-2H3
InChIKeyVIVDRBDHIBJJAV-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.47
Rot. Bonds5

About 9-butoxy-10-methoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine

9-butoxy-10-methoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine (PubChem CID 70849666) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 9-butoxy-10-methoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine.

Molecular Properties

Compound Name9-butoxy-10-methoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine
PubChem CID70849666
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name9-butoxy-10-methoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine
SMILESCCCCOc1cc2c(cc1OC)-c1nnnn1CCC2
InChIInChI=1S/C15H20N4O2/c1-3-4-8-21-14-9-11-6-5-7-19-15(16-17-18-19)12(11)10-13(14)20-2/h9-10H,3-8H2,1-2H3
InChIKeyVIVDRBDHIBJJAV-UHFFFAOYSA-N
XLogP2.47
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 9-butoxy-10-methoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine?
The IUPAC name of 9-butoxy-10-methoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine (CID 70849666) is 9-butoxy-10-methoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine.
What is the SMILES notation for 9-butoxy-10-methoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine?
The canonical SMILES for 9-butoxy-10-methoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine is CCCCOc1cc2c(cc1OC)-c1nnnn1CCC2.
What is the InChIKey of 9-butoxy-10-methoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine?
The InChIKey is VIVDRBDHIBJJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-3-4-8-21-14-9-11-6-5-7-19-15(16-17-18-19)12(11)10-13(14)20-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 9-butoxy-10-methoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine?
9-butoxy-10-methoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine has a molecular weight of 288.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butoxy-10-methoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine is sourced from PubChem (CID 70849666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).