4-(2,2-difluoroethyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1,4-diazepane-1-carboxamide

C14H23F2N5O2 — CID 75437692

IUPAC4-(2,2-difluoroethyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1,4-diazepane-1-carboxamide
SMILESCCC(NC(=O)N1CCCN(CC(F)F)CC1)c1noc(C)n1
InChIInChI=1S/C14H23F2N5O2/c1-3-11(13-17-10(2)23-19-13)18-14(22)21-6-4-5-20(7-8-21)9-12(15)16/h11-12H,3-9H2,1-2H3,(H,18,22)
InChIKeyQCMGBURAIVMBTA-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.81
Rot. Bonds5

About 4-(2,2-difluoroethyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1,4-diazepane-1-carboxamide

4-(2,2-difluoroethyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1,4-diazepane-1-carboxamide (PubChem CID 75437692) has the molecular formula C14H23F2N5O2 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1,4-diazepane-1-carboxamide
PubChem CID75437692
Molecular FormulaC14H23F2N5O2
Molecular Weight331.37 g/mol
Exact Mass331.18
IUPAC Name4-(2,2-difluoroethyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1,4-diazepane-1-carboxamide
SMILESCCC(NC(=O)N1CCCN(CC(F)F)CC1)c1noc(C)n1
InChIInChI=1S/C14H23F2N5O2/c1-3-11(13-17-10(2)23-19-13)18-14(22)21-6-4-5-20(7-8-21)9-12(15)16/h11-12H,3-9H2,1-2H3,(H,18,22)
InChIKeyQCMGBURAIVMBTA-UHFFFAOYSA-N
XLogP1.81
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1,4-diazepane-1-carboxamide (CID 75437692) is 4-(2,2-difluoroethyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1,4-diazepane-1-carboxamide is CCC(NC(=O)N1CCCN(CC(F)F)CC1)c1noc(C)n1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1,4-diazepane-1-carboxamide?
The InChIKey is QCMGBURAIVMBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N5O2/c1-3-11(13-17-10(2)23-19-13)18-14(22)21-6-4-5-20(7-8-21)9-12(15)16/h11-12H,3-9H2,1-2H3,(H,18,22).
What are the key properties of 4-(2,2-difluoroethyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1,4-diazepane-1-carboxamide?
4-(2,2-difluoroethyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1,4-diazepane-1-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 75437692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).