(11Z)-8-bromo-11-(3-bromopropylidene)-5H-[1]benzoxepino[3,4-b]pyridine

C16H13Br2NO — CID 70021569

IUPAC(11Z)-8-bromo-11-(3-bromopropylidene)-5H-[1]benzoxepino[3,4-b]pyridine
SMILESBrCC/C=C1\c2ccc(Br)cc2OCc2ncccc21
InChIInChI=1S/C16H13Br2NO/c17-7-1-3-12-13-4-2-8-19-15(13)10-20-16-9-11(18)5-6-14(12)16/h2-6,8-9H,1,7,10H2/b12-3-
InChIKeyKGILZKJPJVDGJI-BASWHVEKSA-N
MW395.09 g/mol
LogP4.95
Rot. Bonds2

About (11Z)-8-bromo-11-(3-bromopropylidene)-5H-[1]benzoxepino[3,4-b]pyridine

(11Z)-8-bromo-11-(3-bromopropylidene)-5H-[1]benzoxepino[3,4-b]pyridine (PubChem CID 70021569) has the molecular formula C16H13Br2NO and a molecular weight of 395.09 g/mol. Its IUPAC name is (11Z)-8-bromo-11-(3-bromopropylidene)-5H-[1]benzoxepino[3,4-b]pyridine.

Molecular Properties

Compound Name(11Z)-8-bromo-11-(3-bromopropylidene)-5H-[1]benzoxepino[3,4-b]pyridine
PubChem CID70021569
Molecular FormulaC16H13Br2NO
Molecular Weight395.09 g/mol
Exact Mass392.94
IUPAC Name(11Z)-8-bromo-11-(3-bromopropylidene)-5H-[1]benzoxepino[3,4-b]pyridine
SMILESBrCC/C=C1\c2ccc(Br)cc2OCc2ncccc21
InChIInChI=1S/C16H13Br2NO/c17-7-1-3-12-13-4-2-8-19-15(13)10-20-16-9-11(18)5-6-14(12)16/h2-6,8-9H,1,7,10H2/b12-3-
InChIKeyKGILZKJPJVDGJI-BASWHVEKSA-N
XLogP4.95
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.09
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

11-ethylidene-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine
CID 72556945
4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol
CID 10152593
(11E)-11-(bromomethylidene)-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine;(11E)-11-(bromomethylidene)-8-fluoro-6H-[2]benzoxepino[3,4-b]pyridine
CID 159489085
1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol
CID 142776196
9-methoxy-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine
CID 70022400
8-fluoro-11-methylidene-5H-[1]benzoxepino[3,4-b]pyridine
CID 59770442
14-(3-bromopropylidene)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 18917166
3-(2-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 54366501
2-[11-[3-[2-(4-chloroanilino)ethylamino]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
CID 66758267
(9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol
CID 67960249
2-[11-[3-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
CID 66758244
(3Z)-3-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 146488072

Frequently Asked Questions

What is the IUPAC name of (11Z)-8-bromo-11-(3-bromopropylidene)-5H-[1]benzoxepino[3,4-b]pyridine?
The IUPAC name of (11Z)-8-bromo-11-(3-bromopropylidene)-5H-[1]benzoxepino[3,4-b]pyridine (CID 70021569) is (11Z)-8-bromo-11-(3-bromopropylidene)-5H-[1]benzoxepino[3,4-b]pyridine.
What is the SMILES notation for (11Z)-8-bromo-11-(3-bromopropylidene)-5H-[1]benzoxepino[3,4-b]pyridine?
The canonical SMILES for (11Z)-8-bromo-11-(3-bromopropylidene)-5H-[1]benzoxepino[3,4-b]pyridine is BrCC/C=C1\c2ccc(Br)cc2OCc2ncccc21.
What is the InChIKey of (11Z)-8-bromo-11-(3-bromopropylidene)-5H-[1]benzoxepino[3,4-b]pyridine?
The InChIKey is KGILZKJPJVDGJI-BASWHVEKSA-N. The full InChI is InChI=1S/C16H13Br2NO/c17-7-1-3-12-13-4-2-8-19-15(13)10-20-16-9-11(18)5-6-14(12)16/h2-6,8-9H,1,7,10H2/b12-3-.
What are the key properties of (11Z)-8-bromo-11-(3-bromopropylidene)-5H-[1]benzoxepino[3,4-b]pyridine?
(11Z)-8-bromo-11-(3-bromopropylidene)-5H-[1]benzoxepino[3,4-b]pyridine has a molecular weight of 395.09 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-8-bromo-11-(3-bromopropylidene)-5H-[1]benzoxepino[3,4-b]pyridine is sourced from PubChem (CID 70021569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).