12-(3-bromopropylidene)-6,8-dihydropyrido[1,2-c][1,3]benzoxazepine

C16H16BrNO — CID 90722369

IUPAC12-(3-bromopropylidene)-6,8-dihydropyrido[1,2-c][1,3]benzoxazepine
SMILESBrCCC=C1C2=CC=CCN2COc2ccccc21
InChIInChI=1S/C16H16BrNO/c17-10-5-7-13-14-6-1-2-9-16(14)19-12-18-11-4-3-8-15(13)18/h1-4,6-9H,5,10-12H2
InChIKeyLEPNLYCKJDZPRR-UHFFFAOYSA-N
MW318.21 g/mol
LogP3.96
Rot. Bonds2

About 12-(3-bromopropylidene)-6,8-dihydropyrido[1,2-c][1,3]benzoxazepine

12-(3-bromopropylidene)-6,8-dihydropyrido[1,2-c][1,3]benzoxazepine (PubChem CID 90722369) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 12-(3-bromopropylidene)-6,8-dihydropyrido[1,2-c][1,3]benzoxazepine.

Molecular Properties

Compound Name12-(3-bromopropylidene)-6,8-dihydropyrido[1,2-c][1,3]benzoxazepine
PubChem CID90722369
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name12-(3-bromopropylidene)-6,8-dihydropyrido[1,2-c][1,3]benzoxazepine
SMILESBrCCC=C1C2=CC=CCN2COc2ccccc21
InChIInChI=1S/C16H16BrNO/c17-10-5-7-13-14-6-1-2-9-16(14)19-12-18-11-4-3-8-15(13)18/h1-4,6-9H,5,10-12H2
InChIKeyLEPNLYCKJDZPRR-UHFFFAOYSA-N
XLogP3.96
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-(3-bromopropylidene)-6,8-dihydropyrido[1,2-c][1,3]benzoxazepine?
The IUPAC name of 12-(3-bromopropylidene)-6,8-dihydropyrido[1,2-c][1,3]benzoxazepine (CID 90722369) is 12-(3-bromopropylidene)-6,8-dihydropyrido[1,2-c][1,3]benzoxazepine.
What is the SMILES notation for 12-(3-bromopropylidene)-6,8-dihydropyrido[1,2-c][1,3]benzoxazepine?
The canonical SMILES for 12-(3-bromopropylidene)-6,8-dihydropyrido[1,2-c][1,3]benzoxazepine is BrCCC=C1C2=CC=CCN2COc2ccccc21.
What is the InChIKey of 12-(3-bromopropylidene)-6,8-dihydropyrido[1,2-c][1,3]benzoxazepine?
The InChIKey is LEPNLYCKJDZPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c17-10-5-7-13-14-6-1-2-9-16(14)19-12-18-11-4-3-8-15(13)18/h1-4,6-9H,5,10-12H2.
What are the key properties of 12-(3-bromopropylidene)-6,8-dihydropyrido[1,2-c][1,3]benzoxazepine?
12-(3-bromopropylidene)-6,8-dihydropyrido[1,2-c][1,3]benzoxazepine has a molecular weight of 318.21 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-bromopropylidene)-6,8-dihydropyrido[1,2-c][1,3]benzoxazepine is sourced from PubChem (CID 90722369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).