(2E)-7-bromo-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one

C20H19BrN2O2 — CID 171618216

IUPAC(2E)-7-bromo-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccc(N3CCOCC3)nc2)CCc2ccc(Br)cc21
InChIInChI=1S/C20H19BrN2O2/c21-17-5-4-15-2-3-16(20(24)18(15)12-17)11-14-1-6-19(22-13-14)23-7-9-25-10-8-23/h1,4-6,11-13H,2-3,7-10H2/b16-11+
InChIKeyKJTXDGAAYAPBRE-LFIBNONCSA-N
MW399.29 g/mol
LogP3.89
Rot. Bonds2

About (2E)-7-bromo-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-7-bromo-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 171618216) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is (2E)-7-bromo-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-7-bromo-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID171618216
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Name(2E)-7-bromo-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccc(N3CCOCC3)nc2)CCc2ccc(Br)cc21
InChIInChI=1S/C20H19BrN2O2/c21-17-5-4-15-2-3-16(20(24)18(15)12-17)11-14-1-6-19(22-13-14)23-7-9-25-10-8-23/h1,4-6,11-13H,2-3,7-10H2/b16-11+
InChIKeyKJTXDGAAYAPBRE-LFIBNONCSA-N
XLogP3.89
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-7-bromo-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-7-bromo-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-7-bromo-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 171618216) is (2E)-7-bromo-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-7-bromo-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-7-bromo-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2ccc(N3CCOCC3)nc2)CCc2ccc(Br)cc21.
What is the InChIKey of (2E)-7-bromo-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is KJTXDGAAYAPBRE-LFIBNONCSA-N. The full InChI is InChI=1S/C20H19BrN2O2/c21-17-5-4-15-2-3-16(20(24)18(15)12-17)11-14-1-6-19(22-13-14)23-7-9-25-10-8-23/h1,4-6,11-13H,2-3,7-10H2/b16-11+.
What are the key properties of (2E)-7-bromo-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-7-bromo-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 399.29 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-bromo-2-[(6-morpholin-4-yl-3-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 171618216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).