3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane

C14H19FN2 — CID 64945264

IUPAC3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane
SMILESFc1ccc(N2CCCNC(C3CC3)C2)cc1
InChIInChI=1S/C14H19FN2/c15-12-4-6-13(7-5-12)17-9-1-8-16-14(10-17)11-2-3-11/h4-7,11,14,16H,1-3,8-10H2
InChIKeyYXIZXCZZBPFQBV-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.40
Rot. Bonds2

About 3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane

3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane (PubChem CID 64945264) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane
PubChem CID64945264
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane
SMILESFc1ccc(N2CCCNC(C3CC3)C2)cc1
InChIInChI=1S/C14H19FN2/c15-12-4-6-13(7-5-12)17-9-1-8-16-14(10-17)11-2-3-11/h4-7,11,14,16H,1-3,8-10H2
InChIKeyYXIZXCZZBPFQBV-UHFFFAOYSA-N
XLogP2.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane (CID 64945264) is 3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane is Fc1ccc(N2CCCNC(C3CC3)C2)cc1.
What is the InChIKey of 3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane?
The InChIKey is YXIZXCZZBPFQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2/c15-12-4-6-13(7-5-12)17-9-1-8-16-14(10-17)11-2-3-11/h4-7,11,14,16H,1-3,8-10H2.
What are the key properties of 3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane?
3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane has a molecular weight of 234.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane is sourced from PubChem (CID 64945264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).