(4-cyclopentyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone

C21H30FN3O2 — CID 56659224

IUPAC(4-cyclopentyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone
SMILESO=C(C1CC(Oc2ccc(F)cc2)CN1)N1CCCN(C2CCCC2)CC1
InChIInChI=1S/C21H30FN3O2/c22-16-6-8-18(9-7-16)27-19-14-20(23-15-19)21(26)25-11-3-10-24(12-13-25)17-4-1-2-5-17/h6-9,17,19-20,23H,1-5,10-15H2
InChIKeyNMGQVIBOWRVISE-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.41
Rot. Bonds4

About (4-cyclopentyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone

(4-cyclopentyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone (PubChem CID 56659224) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is (4-cyclopentyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclopentyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone
PubChem CID56659224
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name(4-cyclopentyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone
SMILESO=C(C1CC(Oc2ccc(F)cc2)CN1)N1CCCN(C2CCCC2)CC1
InChIInChI=1S/C21H30FN3O2/c22-16-6-8-18(9-7-16)27-19-14-20(23-15-19)21(26)25-11-3-10-24(12-13-25)17-4-1-2-5-17/h6-9,17,19-20,23H,1-5,10-15H2
InChIKeyNMGQVIBOWRVISE-UHFFFAOYSA-N
XLogP2.41
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-((2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl)ethanone
CID 44598902
(4-cyclobutyl-1,4-diazepan-1-yl)((2R,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-2-yl)methanone
CID 46861747
1-((2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidin-1-yl)ethanone
CID 46861756
((2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl)(4-cyclobutyl-1,4-diazepan-1-yl)methanone
CID 46887963
((2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl)(4-cyclobutyl-1,4-diazepan-1-yl)methanone
CID 46887993
4-((3S,5R)-5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yloxy)benzonitrile
CID 46887995
1-((2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl)ethanone
CID 44598901
1-((2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl)ethanone
CID 44599076
1-((2R,4S)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl)ethanone
CID 44599235
1-((2R,4S)-4-(3-fluorophenoxy)-2-(4-isobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl)ethanone
CID 44599236
(4-cyclobutyl-1,4-diazepan-1-yl)((2R,4S)-4-(4-(methylthio)phenoxy)pyrrolidin-2-yl)methanone
CID 44600840
(4-cyclobutyl-1,4-diazepan-1-yl)((2R,4S)-4-(3-methoxyphenoxy)pyrrolidin-2-yl)methanone
CID 44600842

Frequently Asked Questions

What is the IUPAC name of (4-cyclopentyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclopentyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone (CID 56659224) is (4-cyclopentyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclopentyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclopentyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone is O=C(C1CC(Oc2ccc(F)cc2)CN1)N1CCCN(C2CCCC2)CC1.
What is the InChIKey of (4-cyclopentyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
The InChIKey is NMGQVIBOWRVISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2/c22-16-6-8-18(9-7-16)27-19-14-20(23-15-19)21(26)25-11-3-10-24(12-13-25)17-4-1-2-5-17/h6-9,17,19-20,23H,1-5,10-15H2.
What are the key properties of (4-cyclopentyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
(4-cyclopentyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone has a molecular weight of 375.49 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopentyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 56659224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).