1-(6-bromo-3-pyridinyl)-4-(3-phenylpropyl)-1,4-diazepane

C19H24BrN3 — CID 122189564

IUPAC1-(6-bromo-3-pyridinyl)-4-(3-phenylpropyl)-1,4-diazepane
SMILESBrc1ccc(N2CCCN(CCCc3ccccc3)CC2)cn1
InChIInChI=1S/C19H24BrN3/c20-19-10-9-18(16-21-19)23-13-5-12-22(14-15-23)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-10,16H,4-5,8,11-15H2
InChIKeyWBLACFOSJFPURQ-UHFFFAOYSA-N
MW374.33 g/mol
LogP3.99
Rot. Bonds5

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

1-(6-bromo-3-pyridinyl)-4-(3-phenylpropyl)-1,4-diazepane (PubChem CID 122189564) has the molecular formula C19H24BrN3 and a molecular weight of 374.33 g/mol. Its IUPAC name is 1-(6-bromo-3-pyridinyl)-4-(3-phenylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(6-bromo-3-pyridinyl)-4-(3-phenylpropyl)-1,4-diazepane
PubChem CID122189564
Molecular FormulaC19H24BrN3
Molecular Weight374.33 g/mol
Exact Mass373.12
IUPAC Name1-(6-bromo-3-pyridinyl)-4-(3-phenylpropyl)-1,4-diazepane
SMILESBrc1ccc(N2CCCN(CCCc3ccccc3)CC2)cn1
InChIInChI=1S/C19H24BrN3/c20-19-10-9-18(16-21-19)23-13-5-12-22(14-15-23)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-10,16H,4-5,8,11-15H2
InChIKeyWBLACFOSJFPURQ-UHFFFAOYSA-N
XLogP3.99
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-3-pyridinyl)-4-(3-phenylpropyl)-1,4-diazepane?
The IUPAC name of 1-(6-bromo-3-pyridinyl)-4-(3-phenylpropyl)-1,4-diazepane (CID 122189564) is 1-(6-bromo-3-pyridinyl)-4-(3-phenylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-(6-bromo-3-pyridinyl)-4-(3-phenylpropyl)-1,4-diazepane?
The canonical SMILES for 1-(6-bromo-3-pyridinyl)-4-(3-phenylpropyl)-1,4-diazepane is Brc1ccc(N2CCCN(CCCc3ccccc3)CC2)cn1.
What is the InChIKey of 1-(6-bromo-3-pyridinyl)-4-(3-phenylpropyl)-1,4-diazepane?
The InChIKey is WBLACFOSJFPURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3/c20-19-10-9-18(16-21-19)23-13-5-12-22(14-15-23)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-10,16H,4-5,8,11-15H2.
What are the key properties of 1-(6-bromo-3-pyridinyl)-4-(3-phenylpropyl)-1,4-diazepane?
1-(6-bromo-3-pyridinyl)-4-(3-phenylpropyl)-1,4-diazepane has a molecular weight of 374.33 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3-pyridinyl)-4-(3-phenylpropyl)-1,4-diazepane is sourced from PubChem (CID 122189564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).