11-(1H-imidazol-2-ylmethyl)-5,6-dihydrobenzo[b][1]benzazepine

C18H17N3 — CID 70410822

IUPAC11-(1H-imidazol-2-ylmethyl)-5,6-dihydrobenzo[b][1]benzazepine
SMILESc1ccc2c(c1)CCc1ccccc1N2Cc1ncc[nH]1
InChIInChI=1S/C18H17N3/c1-3-7-16-14(5-1)9-10-15-6-2-4-8-17(15)21(16)13-18-19-11-12-20-18/h1-8,11-12H,9-10,13H2,(H,19,20)
InChIKeyJVKCATOHXBAEFM-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.85
Rot. Bonds2

About 11-(1H-imidazol-2-ylmethyl)-5,6-dihydrobenzo[b][1]benzazepine

11-(1H-imidazol-2-ylmethyl)-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 70410822) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 11-(1H-imidazol-2-ylmethyl)-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-(1H-imidazol-2-ylmethyl)-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID70410822
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name11-(1H-imidazol-2-ylmethyl)-5,6-dihydrobenzo[b][1]benzazepine
SMILESc1ccc2c(c1)CCc1ccccc1N2Cc1ncc[nH]1
InChIInChI=1S/C18H17N3/c1-3-7-16-14(5-1)9-10-15-6-2-4-8-17(15)21(16)13-18-19-11-12-20-18/h1-8,11-12H,9-10,13H2,(H,19,20)
InChIKeyJVKCATOHXBAEFM-UHFFFAOYSA-N
XLogP3.85
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-(1H-imidazol-2-ylmethyl)-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 11-(1H-imidazol-2-ylmethyl)-5,6-dihydrobenzo[b][1]benzazepine (CID 70410822) is 11-(1H-imidazol-2-ylmethyl)-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 11-(1H-imidazol-2-ylmethyl)-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 11-(1H-imidazol-2-ylmethyl)-5,6-dihydrobenzo[b][1]benzazepine is c1ccc2c(c1)CCc1ccccc1N2Cc1ncc[nH]1.
What is the InChIKey of 11-(1H-imidazol-2-ylmethyl)-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is JVKCATOHXBAEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-3-7-16-14(5-1)9-10-15-6-2-4-8-17(15)21(16)13-18-19-11-12-20-18/h1-8,11-12H,9-10,13H2,(H,19,20).
What are the key properties of 11-(1H-imidazol-2-ylmethyl)-5,6-dihydrobenzo[b][1]benzazepine?
11-(1H-imidazol-2-ylmethyl)-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 275.36 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1H-imidazol-2-ylmethyl)-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 70410822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).