1-(4-fluorophenyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepane

C19H24FN3 — CID 171906407

IUPAC1-(4-fluorophenyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepane
SMILESFc1ccc(N2CCCN(CCCc3cccnc3)CC2)cc1
InChIInChI=1S/C19H24FN3/c20-18-6-8-19(9-7-18)23-13-3-12-22(14-15-23)11-2-5-17-4-1-10-21-16-17/h1,4,6-10,16H,2-3,5,11-15H2
InChIKeyXAPCYBZNTKCSKM-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.37
Rot. Bonds5

About 1-(4-fluorophenyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepane

1-(4-fluorophenyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepane (PubChem CID 171906407) has the molecular formula C19H24FN3 and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepane
PubChem CID171906407
Molecular FormulaC19H24FN3
Molecular Weight313.42 g/mol
Exact Mass313.20
IUPAC Name1-(4-fluorophenyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepane
SMILESFc1ccc(N2CCCN(CCCc3cccnc3)CC2)cc1
InChIInChI=1S/C19H24FN3/c20-18-6-8-19(9-7-18)23-13-3-12-22(14-15-23)11-2-5-17-4-1-10-21-16-17/h1,4,6-10,16H,2-3,5,11-15H2
InChIKeyXAPCYBZNTKCSKM-UHFFFAOYSA-N
XLogP3.37
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepane?
The IUPAC name of 1-(4-fluorophenyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepane (CID 171906407) is 1-(4-fluorophenyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepane?
The canonical SMILES for 1-(4-fluorophenyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepane is Fc1ccc(N2CCCN(CCCc3cccnc3)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepane?
The InChIKey is XAPCYBZNTKCSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3/c20-18-6-8-19(9-7-18)23-13-3-12-22(14-15-23)11-2-5-17-4-1-10-21-16-17/h1,4,6-10,16H,2-3,5,11-15H2.
What are the key properties of 1-(4-fluorophenyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepane?
1-(4-fluorophenyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepane has a molecular weight of 313.42 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepane is sourced from PubChem (CID 171906407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).