[4-[2-(2,2-difluorocyclopropyl)ethyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone

C15H20F2N2O2 — CID 131889570

IUPAC[4-[2-(2,2-difluorocyclopropyl)ethyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCCN(CCC2CC2(F)F)CC1
InChIInChI=1S/C15H20F2N2O2/c16-15(17)10-13(15)2-6-18-4-1-5-19(8-7-18)14(20)12-3-9-21-11-12/h3,9,11,13H,1-2,4-8,10H2
InChIKeyUWNVMNJCYCQYFS-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.47
Rot. Bonds4

About [4-[2-(2,2-difluorocyclopropyl)ethyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone

[4-[2-(2,2-difluorocyclopropyl)ethyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone (PubChem CID 131889570) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is [4-[2-(2,2-difluorocyclopropyl)ethyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-(2,2-difluorocyclopropyl)ethyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone
PubChem CID131889570
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name[4-[2-(2,2-difluorocyclopropyl)ethyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCCN(CCC2CC2(F)F)CC1
InChIInChI=1S/C15H20F2N2O2/c16-15(17)10-13(15)2-6-18-4-1-5-19(8-7-18)14(20)12-3-9-21-11-12/h3,9,11,13H,1-2,4-8,10H2
InChIKeyUWNVMNJCYCQYFS-UHFFFAOYSA-N
XLogP2.47
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,2-difluorocyclopropyl)ethyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone?
The IUPAC name of [4-[2-(2,2-difluorocyclopropyl)ethyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone (CID 131889570) is [4-[2-(2,2-difluorocyclopropyl)ethyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [4-[2-(2,2-difluorocyclopropyl)ethyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone?
The canonical SMILES for [4-[2-(2,2-difluorocyclopropyl)ethyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone is O=C(c1ccoc1)N1CCCN(CCC2CC2(F)F)CC1.
What is the InChIKey of [4-[2-(2,2-difluorocyclopropyl)ethyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone?
The InChIKey is UWNVMNJCYCQYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c16-15(17)10-13(15)2-6-18-4-1-5-19(8-7-18)14(20)12-3-9-21-11-12/h3,9,11,13H,1-2,4-8,10H2.
What are the key properties of [4-[2-(2,2-difluorocyclopropyl)ethyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone?
[4-[2-(2,2-difluorocyclopropyl)ethyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone has a molecular weight of 298.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2-difluorocyclopropyl)ethyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 131889570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).