1-(1H-imidazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine

C15H19N3O — CID 24952252

IUPAC1-(1H-imidazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine
SMILESCOc1ccc2c(c1)CCCCN2Cc1cnc[nH]1
InChIInChI=1S/C15H19N3O/c1-19-14-5-6-15-12(8-14)4-2-3-7-18(15)10-13-9-16-11-17-13/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,16,17)
InChIKeyPPSJQUITDUUSLF-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.76
Rot. Bonds3

About 1-(1H-imidazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine

1-(1H-imidazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 24952252) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID24952252
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name1-(1H-imidazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine
SMILESCOc1ccc2c(c1)CCCCN2Cc1cnc[nH]1
InChIInChI=1S/C15H19N3O/c1-19-14-5-6-15-12(8-14)4-2-3-7-18(15)10-13-9-16-11-17-13/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,16,17)
InChIKeyPPSJQUITDUUSLF-UHFFFAOYSA-N
XLogP2.76
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine (CID 24952252) is 1-(1H-imidazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine is COc1ccc2c(c1)CCCCN2Cc1cnc[nH]1.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is PPSJQUITDUUSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-19-14-5-6-15-12(8-14)4-2-3-7-18(15)10-13-9-16-11-17-13/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,16,17).
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine?
1-(1H-imidazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 257.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 24952252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).