(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone

C22H31F2N3O2 — CID 75057442

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone
SMILESO=C(C1CC(Oc2cccc(F)c2)CN1CCF)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C22H31F2N3O2/c23-8-11-27-16-20(29-19-7-1-4-17(24)14-19)15-21(27)22(28)26-10-3-9-25(12-13-26)18-5-2-6-18/h1,4,7,14,18,20-21H,2-3,5-6,8-13,15-16H2
InChIKeyODAQITOTVSLMQF-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.70
Rot. Bonds6

About (4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone (PubChem CID 75057442) has the molecular formula C22H31F2N3O2 and a molecular weight of 407.51 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone
PubChem CID75057442
Molecular FormulaC22H31F2N3O2
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone
SMILESO=C(C1CC(Oc2cccc(F)c2)CN1CCF)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C22H31F2N3O2/c23-8-11-27-16-20(29-19-7-1-4-17(24)14-19)15-21(27)22(28)26-10-3-9-25(12-13-26)18-5-2-6-18/h1,4,7,14,18,20-21H,2-3,5-6,8-13,15-16H2
InChIKeyODAQITOTVSLMQF-UHFFFAOYSA-N
XLogP2.70
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone with MolForge

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Related Compounds

(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid
CID 69003648
(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid
CID 68999474
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone
CID 143899512
tert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate
CID 76677233
(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid
CID 68999698
1-[(2R,4S)-2-(4-benzyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone
CID 46888162
(2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid
CID 69002290
tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
CID 75077791
1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone
CID 69003930
(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid
CID 69001026
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone
CID 91469408
1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol
CID 143899415

Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone (CID 75057442) is (4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone is O=C(C1CC(Oc2cccc(F)c2)CN1CCF)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone?
The InChIKey is ODAQITOTVSLMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O2/c23-8-11-27-16-20(29-19-7-1-4-17(24)14-19)15-21(27)22(28)26-10-3-9-25(12-13-26)18-5-2-6-18/h1,4,7,14,18,20-21H,2-3,5-6,8-13,15-16H2.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone has a molecular weight of 407.51 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 75057442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).