1-(2-bromo-4-pyridinyl)-6-morpholin-4-yl-3,7-dihydroinden-4-one

C18H17BrN2O2 — CID 153146338

IUPAC1-(2-bromo-4-pyridinyl)-6-morpholin-4-yl-3,7-dihydroinden-4-one
SMILESO=C1C=C(N2CCOCC2)CC2=C1CC=C2c1ccnc(Br)c1
InChIInChI=1S/C18H17BrN2O2/c19-18-9-12(3-4-20-18)14-1-2-15-16(14)10-13(11-17(15)22)21-5-7-23-8-6-21/h1,3-4,9,11H,2,5-8,10H2
InChIKeyVZPOPGBULKWUGS-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.12
Rot. Bonds2

About 1-(2-bromo-4-pyridinyl)-6-morpholin-4-yl-3,7-dihydroinden-4-one

1-(2-bromo-4-pyridinyl)-6-morpholin-4-yl-3,7-dihydroinden-4-one (PubChem CID 153146338) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is 1-(2-bromo-4-pyridinyl)-6-morpholin-4-yl-3,7-dihydroinden-4-one.

Molecular Properties

Compound Name1-(2-bromo-4-pyridinyl)-6-morpholin-4-yl-3,7-dihydroinden-4-one
PubChem CID153146338
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Name1-(2-bromo-4-pyridinyl)-6-morpholin-4-yl-3,7-dihydroinden-4-one
SMILESO=C1C=C(N2CCOCC2)CC2=C1CC=C2c1ccnc(Br)c1
InChIInChI=1S/C18H17BrN2O2/c19-18-9-12(3-4-20-18)14-1-2-15-16(14)10-13(11-17(15)22)21-5-7-23-8-6-21/h1,3-4,9,11H,2,5-8,10H2
InChIKeyVZPOPGBULKWUGS-UHFFFAOYSA-N
XLogP3.12
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-pyridinyl)-6-morpholin-4-yl-3,7-dihydroinden-4-one?
The IUPAC name of 1-(2-bromo-4-pyridinyl)-6-morpholin-4-yl-3,7-dihydroinden-4-one (CID 153146338) is 1-(2-bromo-4-pyridinyl)-6-morpholin-4-yl-3,7-dihydroinden-4-one.
What is the SMILES notation for 1-(2-bromo-4-pyridinyl)-6-morpholin-4-yl-3,7-dihydroinden-4-one?
The canonical SMILES for 1-(2-bromo-4-pyridinyl)-6-morpholin-4-yl-3,7-dihydroinden-4-one is O=C1C=C(N2CCOCC2)CC2=C1CC=C2c1ccnc(Br)c1.
What is the InChIKey of 1-(2-bromo-4-pyridinyl)-6-morpholin-4-yl-3,7-dihydroinden-4-one?
The InChIKey is VZPOPGBULKWUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c19-18-9-12(3-4-20-18)14-1-2-15-16(14)10-13(11-17(15)22)21-5-7-23-8-6-21/h1,3-4,9,11H,2,5-8,10H2.
What are the key properties of 1-(2-bromo-4-pyridinyl)-6-morpholin-4-yl-3,7-dihydroinden-4-one?
1-(2-bromo-4-pyridinyl)-6-morpholin-4-yl-3,7-dihydroinden-4-one has a molecular weight of 373.25 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-pyridinyl)-6-morpholin-4-yl-3,7-dihydroinden-4-one is sourced from PubChem (CID 153146338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).