1-[(2R,4S)-2-(4-benzyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone

C25H30FN3O3 — CID 46888162

IUPAC1-[(2R,4S)-2-(4-benzyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H30FN3O3/c1-19(30)29-18-23(32-22-10-5-9-21(26)15-22)16-24(29)25(31)28-12-6-11-27(13-14-28)17-20-7-3-2-4-8-20/h2-5,7-10,15,23-24H,6,11-14,16-18H2,1H3/t23-,24+/m0/s1
InChIKeyAVNNIMHCHIXFPJ-BJKOFHAPSA-N
MW439.53 g/mol
LogP2.93
Rot. Bonds5

About 1-[(2R,4S)-2-(4-benzyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone

1-[(2R,4S)-2-(4-benzyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone (PubChem CID 46888162) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is 1-[(2R,4S)-2-(4-benzyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-2-(4-benzyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone
PubChem CID46888162
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name1-[(2R,4S)-2-(4-benzyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H30FN3O3/c1-19(30)29-18-23(32-22-10-5-9-21(26)15-22)16-24(29)25(31)28-12-6-11-27(13-14-28)17-20-7-3-2-4-8-20/h2-5,7-10,15,23-24H,6,11-14,16-18H2,1H3/t23-,24+/m0/s1
InChIKeyAVNNIMHCHIXFPJ-BJKOFHAPSA-N
XLogP2.93
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,4S)-2-(4-benzyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone 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
1-[(2S,4S)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidin-1-yl]ethanone
CID 110198184
(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone
CID 75057442
2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110198473
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 14276400
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
(1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922591
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone
CID 70769121
1-[3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone
CID 46065202
[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 155937921

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-(4-benzyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4S)-2-(4-benzyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone (CID 46888162) is 1-[(2R,4S)-2-(4-benzyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-2-(4-benzyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4S)-2-(4-benzyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone is CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[(2R,4S)-2-(4-benzyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone?
The InChIKey is AVNNIMHCHIXFPJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-19(30)29-18-23(32-22-10-5-9-21(26)15-22)16-24(29)25(31)28-12-6-11-27(13-14-28)17-20-7-3-2-4-8-20/h2-5,7-10,15,23-24H,6,11-14,16-18H2,1H3/t23-,24+/m0/s1.
What are the key properties of 1-[(2R,4S)-2-(4-benzyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone?
1-[(2R,4S)-2-(4-benzyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone has a molecular weight of 439.53 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-(4-benzyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 46888162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).