9-bromo-11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine

C19H19BrN2 — CID 13141182

IUPAC9-bromo-11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine
SMILESCN1CCC(=C2c3cc(Br)ccc3C=Cn3cccc32)CC1
InChIInChI=1S/C19H19BrN2/c1-21-10-6-15(7-11-21)19-17-13-16(20)5-4-14(17)8-12-22-9-2-3-18(19)22/h2-5,8-9,12-13H,6-7,10-11H2,1H3
InChIKeyPSJCYCLXEVGEAI-UHFFFAOYSA-N
MW355.28 g/mol
LogP4.72
Rot. Bonds

About 9-bromo-11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine

9-bromo-11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine (PubChem CID 13141182) has the molecular formula C19H19BrN2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 9-bromo-11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine.

Molecular Properties

Compound Name9-bromo-11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine
PubChem CID13141182
Molecular FormulaC19H19BrN2
Molecular Weight355.28 g/mol
Exact Mass354.07
IUPAC Name9-bromo-11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine
SMILESCN1CCC(=C2c3cc(Br)ccc3C=Cn3cccc32)CC1
InChIInChI=1S/C19H19BrN2/c1-21-10-6-15(7-11-21)19-17-13-16(20)5-4-14(17)8-12-22-9-2-3-18(19)22/h2-5,8-9,12-13H,6-7,10-11H2,1H3
InChIKeyPSJCYCLXEVGEAI-UHFFFAOYSA-N
XLogP4.72
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine?
The IUPAC name of 9-bromo-11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine (CID 13141182) is 9-bromo-11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine.
What is the SMILES notation for 9-bromo-11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine?
The canonical SMILES for 9-bromo-11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine is CN1CCC(=C2c3cc(Br)ccc3C=Cn3cccc32)CC1.
What is the InChIKey of 9-bromo-11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine?
The InChIKey is PSJCYCLXEVGEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2/c1-21-10-6-15(7-11-21)19-17-13-16(20)5-4-14(17)8-12-22-9-2-3-18(19)22/h2-5,8-9,12-13H,6-7,10-11H2,1H3.
What are the key properties of 9-bromo-11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine?
9-bromo-11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine has a molecular weight of 355.28 g/mol, XLogP of 4.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine is sourced from PubChem (CID 13141182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).