4-(2-fluoroethyl)-1,4-diazepane-1-carboxamide

C8H16FN3O — CID 131041373

IUPAC4-(2-fluoroethyl)-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(CCF)CC1
InChIInChI=1S/C8H16FN3O/c9-2-5-11-3-1-4-12(7-6-11)8(10)13/h1-7H2,(H2,10,13)
InChIKeyRWCDJKOZHNSQCE-UHFFFAOYSA-N
MW189.23 g/mol
LogP0.04
Rot. Bonds2

About 4-(2-fluoroethyl)-1,4-diazepane-1-carboxamide

4-(2-fluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 131041373) has the molecular formula C8H16FN3O and a molecular weight of 189.23 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-fluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID131041373
Molecular FormulaC8H16FN3O
Molecular Weight189.23 g/mol
Exact Mass189.13
IUPAC Name4-(2-fluoroethyl)-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(CCF)CC1
InChIInChI=1S/C8H16FN3O/c9-2-5-11-3-1-4-12(7-6-11)8(10)13/h1-7H2,(H2,10,13)
InChIKeyRWCDJKOZHNSQCE-UHFFFAOYSA-N
XLogP0.04
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-fluoroethyl)-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-fluoroethyl)-1,4-diazepane-1-carboxamide (CID 131041373) is 4-(2-fluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-fluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-fluoroethyl)-1,4-diazepane-1-carboxamide is NC(=O)N1CCCN(CCF)CC1.
What is the InChIKey of 4-(2-fluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is RWCDJKOZHNSQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FN3O/c9-2-5-11-3-1-4-12(7-6-11)8(10)13/h1-7H2,(H2,10,13).
What are the key properties of 4-(2-fluoroethyl)-1,4-diazepane-1-carboxamide?
4-(2-fluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 189.23 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 131041373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).