3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane

C14H17Cl2FN2 — CID 83081680

IUPAC3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane
SMILESFc1cc(Cl)c(N2CCCNC(C3CC3)C2)c(Cl)c1
InChIInChI=1S/C14H17Cl2FN2/c15-11-6-10(17)7-12(16)14(11)19-5-1-4-18-13(8-19)9-2-3-9/h6-7,9,13,18H,1-5,8H2
InChIKeyKIKXVRQLVHPSJD-UHFFFAOYSA-N
MW303.21 g/mol
LogP3.71
Rot. Bonds2

About 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane

3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane (PubChem CID 83081680) has the molecular formula C14H17Cl2FN2 and a molecular weight of 303.21 g/mol. Its IUPAC name is 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane
PubChem CID83081680
Molecular FormulaC14H17Cl2FN2
Molecular Weight303.21 g/mol
Exact Mass302.08
IUPAC Name3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane
SMILESFc1cc(Cl)c(N2CCCNC(C3CC3)C2)c(Cl)c1
InChIInChI=1S/C14H17Cl2FN2/c15-11-6-10(17)7-12(16)14(11)19-5-1-4-18-13(8-19)9-2-3-9/h6-7,9,13,18H,1-5,8H2
InChIKeyKIKXVRQLVHPSJD-UHFFFAOYSA-N
XLogP3.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane (CID 83081680) is 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane is Fc1cc(Cl)c(N2CCCNC(C3CC3)C2)c(Cl)c1.
What is the InChIKey of 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane?
The InChIKey is KIKXVRQLVHPSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2FN2/c15-11-6-10(17)7-12(16)14(11)19-5-1-4-18-13(8-19)9-2-3-9/h6-7,9,13,18H,1-5,8H2.
What are the key properties of 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane?
3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane has a molecular weight of 303.21 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane is sourced from PubChem (CID 83081680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).