(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone

C21H30FN3O4S — CID 46888078

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone
SMILESCS(=O)(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H30FN3O4S/c1-30(27,28)25-15-19(29-18-8-6-16(22)7-9-18)14-20(25)21(26)24-11-3-10-23(12-13-24)17-4-2-5-17/h6-9,17,19-20H,2-5,10-15H2,1H3/t19-,20+/m0/s1
InChIKeyKWQYFYUCSMMMCY-VQTJNVASSA-N
MW439.55 g/mol
LogP1.69
Rot. Bonds5

About (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone (PubChem CID 46888078) has the molecular formula C21H30FN3O4S and a molecular weight of 439.55 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone
PubChem CID46888078
Molecular FormulaC21H30FN3O4S
Molecular Weight439.55 g/mol
Exact Mass439.19
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone
SMILESCS(=O)(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H30FN3O4S/c1-30(27,28)25-15-19(29-18-8-6-16(22)7-9-18)14-20(25)21(26)24-11-3-10-23(12-13-24)17-4-2-5-17/h6-9,17,19-20H,2-5,10-15H2,1H3/t19-,20+/m0/s1
InChIKeyKWQYFYUCSMMMCY-VQTJNVASSA-N
XLogP1.69
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone 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-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone (CID 46888078) is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone is CS(=O)(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone?
The InChIKey is KWQYFYUCSMMMCY-VQTJNVASSA-N. The full InChI is InChI=1S/C21H30FN3O4S/c1-30(27,28)25-15-19(29-18-8-6-16(22)7-9-18)14-20(25)21(26)24-11-3-10-23(12-13-24)17-4-2-5-17/h6-9,17,19-20H,2-5,10-15H2,1H3/t19-,20+/m0/s1.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone has a molecular weight of 439.55 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 46888078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).