1-(6-bromo-5-ethoxy-3-pyridinyl)-1,4-diazepane

C12H18BrN3O — CID 10402507

IUPAC1-(6-bromo-5-ethoxy-3-pyridinyl)-1,4-diazepane
SMILESCCOc1cc(N2CCCNCC2)cnc1Br
InChIInChI=1S/C12H18BrN3O/c1-2-17-11-8-10(9-15-12(11)13)16-6-3-4-14-5-7-16/h8-9,14H,2-7H2,1H3
InChIKeyUGNNTIXQGYYUAP-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.04
Rot. Bonds3

About 1-(6-bromo-5-ethoxy-3-pyridinyl)-1,4-diazepane

1-(6-bromo-5-ethoxy-3-pyridinyl)-1,4-diazepane (PubChem CID 10402507) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-(6-bromo-5-ethoxy-3-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(6-bromo-5-ethoxy-3-pyridinyl)-1,4-diazepane
PubChem CID10402507
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name1-(6-bromo-5-ethoxy-3-pyridinyl)-1,4-diazepane
SMILESCCOc1cc(N2CCCNCC2)cnc1Br
InChIInChI=1S/C12H18BrN3O/c1-2-17-11-8-10(9-15-12(11)13)16-6-3-4-14-5-7-16/h8-9,14H,2-7H2,1H3
InChIKeyUGNNTIXQGYYUAP-UHFFFAOYSA-N
XLogP2.04
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.04
H-Bond Donors ≤ 51
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-(6-bromo-5-ethoxy-3-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(6-bromo-5-ethoxy-3-pyridinyl)-1,4-diazepane (CID 10402507) is 1-(6-bromo-5-ethoxy-3-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(6-bromo-5-ethoxy-3-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(6-bromo-5-ethoxy-3-pyridinyl)-1,4-diazepane is CCOc1cc(N2CCCNCC2)cnc1Br.
What is the InChIKey of 1-(6-bromo-5-ethoxy-3-pyridinyl)-1,4-diazepane?
The InChIKey is UGNNTIXQGYYUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-2-17-11-8-10(9-15-12(11)13)16-6-3-4-14-5-7-16/h8-9,14H,2-7H2,1H3.
What are the key properties of 1-(6-bromo-5-ethoxy-3-pyridinyl)-1,4-diazepane?
1-(6-bromo-5-ethoxy-3-pyridinyl)-1,4-diazepane has a molecular weight of 300.20 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-5-ethoxy-3-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 10402507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).