1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-3-pyridinyl]-N-methylmethanamine

C14H20BrN3O — CID 62293722

IUPAC1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1cc(Br)cnc1N1CCOC2CCCC21
InChIInChI=1S/C14H20BrN3O/c1-16-8-10-7-11(15)9-17-14(10)18-5-6-19-13-4-2-3-12(13)18/h7,9,12-13,16H,2-6,8H2,1H3
InChIKeyQFRXCLDWHDELPW-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.32
Rot. Bonds3

About 1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-3-pyridinyl]-N-methylmethanamine

1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-3-pyridinyl]-N-methylmethanamine (PubChem CID 62293722) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-3-pyridinyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-3-pyridinyl]-N-methylmethanamine
PubChem CID62293722
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1cc(Br)cnc1N1CCOC2CCCC21
InChIInChI=1S/C14H20BrN3O/c1-16-8-10-7-11(15)9-17-14(10)18-5-6-19-13-4-2-3-12(13)18/h7,9,12-13,16H,2-6,8H2,1H3
InChIKeyQFRXCLDWHDELPW-UHFFFAOYSA-N
XLogP2.32
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-3-pyridinyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-3-pyridinyl]-N-methylmethanamine (CID 62293722) is 1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-3-pyridinyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-3-pyridinyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-3-pyridinyl]-N-methylmethanamine is CNCc1cc(Br)cnc1N1CCOC2CCCC21.
What is the InChIKey of 1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-3-pyridinyl]-N-methylmethanamine?
The InChIKey is QFRXCLDWHDELPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-16-8-10-7-11(15)9-17-14(10)18-5-6-19-13-4-2-3-12(13)18/h7,9,12-13,16H,2-6,8H2,1H3.
What are the key properties of 1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-3-pyridinyl]-N-methylmethanamine?
1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-3-pyridinyl]-N-methylmethanamine has a molecular weight of 326.24 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-3-pyridinyl]-N-methylmethanamine is sourced from PubChem (CID 62293722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).