9-chloro-11-(oxiran-2-ylmethyl)-5,7-dihydrobenzo[b][1]benzazepine

C17H16ClNO — CID 155367472

IUPAC9-chloro-11-(oxiran-2-ylmethyl)-5,7-dihydrobenzo[b][1]benzazepine
SMILESClC1=CCC2=CCc3ccccc3N(CC3CO3)C2=C1
InChIInChI=1S/C17H16ClNO/c18-14-8-7-13-6-5-12-3-1-2-4-16(12)19(17(13)9-14)10-15-11-20-15/h1-4,6,8-9,15H,5,7,10-11H2
InChIKeyJODOZVBSQLZSJZ-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.78
Rot. Bonds2

About 9-chloro-11-(oxiran-2-ylmethyl)-5,7-dihydrobenzo[b][1]benzazepine

9-chloro-11-(oxiran-2-ylmethyl)-5,7-dihydrobenzo[b][1]benzazepine (PubChem CID 155367472) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 9-chloro-11-(oxiran-2-ylmethyl)-5,7-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name9-chloro-11-(oxiran-2-ylmethyl)-5,7-dihydrobenzo[b][1]benzazepine
PubChem CID155367472
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name9-chloro-11-(oxiran-2-ylmethyl)-5,7-dihydrobenzo[b][1]benzazepine
SMILESClC1=CCC2=CCc3ccccc3N(CC3CO3)C2=C1
InChIInChI=1S/C17H16ClNO/c18-14-8-7-13-6-5-12-3-1-2-4-16(12)19(17(13)9-14)10-15-11-20-15/h1-4,6,8-9,15H,5,7,10-11H2
InChIKeyJODOZVBSQLZSJZ-UHFFFAOYSA-N
XLogP3.78
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-11-(oxiran-2-ylmethyl)-5,7-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 9-chloro-11-(oxiran-2-ylmethyl)-5,7-dihydrobenzo[b][1]benzazepine (CID 155367472) is 9-chloro-11-(oxiran-2-ylmethyl)-5,7-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 9-chloro-11-(oxiran-2-ylmethyl)-5,7-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 9-chloro-11-(oxiran-2-ylmethyl)-5,7-dihydrobenzo[b][1]benzazepine is ClC1=CCC2=CCc3ccccc3N(CC3CO3)C2=C1.
What is the InChIKey of 9-chloro-11-(oxiran-2-ylmethyl)-5,7-dihydrobenzo[b][1]benzazepine?
The InChIKey is JODOZVBSQLZSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c18-14-8-7-13-6-5-12-3-1-2-4-16(12)19(17(13)9-14)10-15-11-20-15/h1-4,6,8-9,15H,5,7,10-11H2.
What are the key properties of 9-chloro-11-(oxiran-2-ylmethyl)-5,7-dihydrobenzo[b][1]benzazepine?
9-chloro-11-(oxiran-2-ylmethyl)-5,7-dihydrobenzo[b][1]benzazepine has a molecular weight of 285.77 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-11-(oxiran-2-ylmethyl)-5,7-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 155367472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).