(1E)-1-[bromo-(2-methoxyphenyl)methylidene]-2,3,4,10b-tetrahydropyrido[1,2-b]isoindol-6-one

C20H18BrNO2 — CID 171121437

IUPAC(1E)-1-[bromo-(2-methoxyphenyl)methylidene]-2,3,4,10b-tetrahydropyrido[1,2-b]isoindol-6-one
SMILESCOc1ccccc1/C(Br)=C1/CCCN2C(=O)c3ccccc3C12
InChIInChI=1S/C20H18BrNO2/c1-24-17-11-5-4-9-15(17)18(21)16-10-6-12-22-19(16)13-7-2-3-8-14(13)20(22)23/h2-5,7-9,11,19H,6,10,12H2,1H3/b18-16+
InChIKeyUJOZWQZATBLJEK-FBMGVBCBSA-N
MW384.27 g/mol
LogP4.79
Rot. Bonds2

About (1E)-1-[bromo-(2-methoxyphenyl)methylidene]-2,3,4,10b-tetrahydropyrido[1,2-b]isoindol-6-one

(1E)-1-[bromo-(2-methoxyphenyl)methylidene]-2,3,4,10b-tetrahydropyrido[1,2-b]isoindol-6-one (PubChem CID 171121437) has the molecular formula C20H18BrNO2 and a molecular weight of 384.27 g/mol. Its IUPAC name is (1E)-1-[bromo-(2-methoxyphenyl)methylidene]-2,3,4,10b-tetrahydropyrido[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name(1E)-1-[bromo-(2-methoxyphenyl)methylidene]-2,3,4,10b-tetrahydropyrido[1,2-b]isoindol-6-one
PubChem CID171121437
Molecular FormulaC20H18BrNO2
Molecular Weight384.27 g/mol
Exact Mass383.05
IUPAC Name(1E)-1-[bromo-(2-methoxyphenyl)methylidene]-2,3,4,10b-tetrahydropyrido[1,2-b]isoindol-6-one
SMILESCOc1ccccc1/C(Br)=C1/CCCN2C(=O)c3ccccc3C12
InChIInChI=1S/C20H18BrNO2/c1-24-17-11-5-4-9-15(17)18(21)16-10-6-12-22-19(16)13-7-2-3-8-14(13)20(22)23/h2-5,7-9,11,19H,6,10,12H2,1H3/b18-16+
InChIKeyUJOZWQZATBLJEK-FBMGVBCBSA-N
XLogP4.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[bromo-(2-methoxyphenyl)methylidene]-2,3,4,10b-tetrahydropyrido[1,2-b]isoindol-6-one?
The IUPAC name of (1E)-1-[bromo-(2-methoxyphenyl)methylidene]-2,3,4,10b-tetrahydropyrido[1,2-b]isoindol-6-one (CID 171121437) is (1E)-1-[bromo-(2-methoxyphenyl)methylidene]-2,3,4,10b-tetrahydropyrido[1,2-b]isoindol-6-one.
What is the SMILES notation for (1E)-1-[bromo-(2-methoxyphenyl)methylidene]-2,3,4,10b-tetrahydropyrido[1,2-b]isoindol-6-one?
The canonical SMILES for (1E)-1-[bromo-(2-methoxyphenyl)methylidene]-2,3,4,10b-tetrahydropyrido[1,2-b]isoindol-6-one is COc1ccccc1/C(Br)=C1/CCCN2C(=O)c3ccccc3C12.
What is the InChIKey of (1E)-1-[bromo-(2-methoxyphenyl)methylidene]-2,3,4,10b-tetrahydropyrido[1,2-b]isoindol-6-one?
The InChIKey is UJOZWQZATBLJEK-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H18BrNO2/c1-24-17-11-5-4-9-15(17)18(21)16-10-6-12-22-19(16)13-7-2-3-8-14(13)20(22)23/h2-5,7-9,11,19H,6,10,12H2,1H3/b18-16+.
What are the key properties of (1E)-1-[bromo-(2-methoxyphenyl)methylidene]-2,3,4,10b-tetrahydropyrido[1,2-b]isoindol-6-one?
(1E)-1-[bromo-(2-methoxyphenyl)methylidene]-2,3,4,10b-tetrahydropyrido[1,2-b]isoindol-6-one has a molecular weight of 384.27 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[bromo-(2-methoxyphenyl)methylidene]-2,3,4,10b-tetrahydropyrido[1,2-b]isoindol-6-one is sourced from PubChem (CID 171121437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).