4-[4-(4-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine

C17H16BrN3O — CID 147279170

IUPAC4-[4-(4-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine
SMILESBrc1cccc2c1CN=C2c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C17H16BrN3O/c18-15-3-1-2-13-14(15)11-20-17(13)12-4-5-19-16(10-12)21-6-8-22-9-7-21/h1-5,10H,6-9,11H2
InChIKeyCRYLXGRHOSAMTA-UHFFFAOYSA-N
MW358.24 g/mol
LogP3.03
Rot. Bonds2

About 4-[4-(4-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine

4-[4-(4-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine (PubChem CID 147279170) has the molecular formula C17H16BrN3O and a molecular weight of 358.24 g/mol. Its IUPAC name is 4-[4-(4-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[4-(4-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine
PubChem CID147279170
Molecular FormulaC17H16BrN3O
Molecular Weight358.24 g/mol
Exact Mass357.05
IUPAC Name4-[4-(4-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine
SMILESBrc1cccc2c1CN=C2c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C17H16BrN3O/c18-15-3-1-2-13-14(15)11-20-17(13)12-4-5-19-16(10-12)21-6-8-22-9-7-21/h1-5,10H,6-9,11H2
InChIKeyCRYLXGRHOSAMTA-UHFFFAOYSA-N
XLogP3.03
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine?
The IUPAC name of 4-[4-(4-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine (CID 147279170) is 4-[4-(4-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[4-(4-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine?
The canonical SMILES for 4-[4-(4-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine is Brc1cccc2c1CN=C2c1ccnc(N2CCOCC2)c1.
What is the InChIKey of 4-[4-(4-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine?
The InChIKey is CRYLXGRHOSAMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O/c18-15-3-1-2-13-14(15)11-20-17(13)12-4-5-19-16(10-12)21-6-8-22-9-7-21/h1-5,10H,6-9,11H2.
What are the key properties of 4-[4-(4-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine?
4-[4-(4-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine has a molecular weight of 358.24 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine is sourced from PubChem (CID 147279170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).