1-(5-phenyl-3-pyridinyl)-1,4-diazepane

C16H19N3 — CID 10777277

IUPAC1-(5-phenyl-3-pyridinyl)-1,4-diazepane
SMILESc1ccc(-c2cncc(N3CCCNCC3)c2)cc1
InChIInChI=1S/C16H19N3/c1-2-5-14(6-3-1)15-11-16(13-18-12-15)19-9-4-7-17-8-10-19/h1-3,5-6,11-13,17H,4,7-10H2
InChIKeyYAWZOEAWIFAGIV-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.55
Rot. Bonds2

About 1-(5-phenyl-3-pyridinyl)-1,4-diazepane

1-(5-phenyl-3-pyridinyl)-1,4-diazepane (PubChem CID 10777277) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-(5-phenyl-3-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-phenyl-3-pyridinyl)-1,4-diazepane
PubChem CID10777277
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name1-(5-phenyl-3-pyridinyl)-1,4-diazepane
SMILESc1ccc(-c2cncc(N3CCCNCC3)c2)cc1
InChIInChI=1S/C16H19N3/c1-2-5-14(6-3-1)15-11-16(13-18-12-15)19-9-4-7-17-8-10-19/h1-3,5-6,11-13,17H,4,7-10H2
InChIKeyYAWZOEAWIFAGIV-UHFFFAOYSA-N
XLogP2.55
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-3-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(5-phenyl-3-pyridinyl)-1,4-diazepane (CID 10777277) is 1-(5-phenyl-3-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-phenyl-3-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(5-phenyl-3-pyridinyl)-1,4-diazepane is c1ccc(-c2cncc(N3CCCNCC3)c2)cc1.
What is the InChIKey of 1-(5-phenyl-3-pyridinyl)-1,4-diazepane?
The InChIKey is YAWZOEAWIFAGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-2-5-14(6-3-1)15-11-16(13-18-12-15)19-9-4-7-17-8-10-19/h1-3,5-6,11-13,17H,4,7-10H2.
What are the key properties of 1-(5-phenyl-3-pyridinyl)-1,4-diazepane?
1-(5-phenyl-3-pyridinyl)-1,4-diazepane has a molecular weight of 253.35 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-3-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 10777277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).