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

C21H30FN3O2 — CID 44600846

IUPAC(4-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1C[C@H](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/t19-,20+/m0/s1
InChIKeyNMGQVIBOWRVISE-VQTJNVASSA-N
MW375.49 g/mol
LogP2.41
Rot. Bonds4

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

(4-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone (PubChem CID 44600846) 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)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone
PubChem CID44600846
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name(4-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1C[C@H](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/t19-,20+/m0/s1
InChIKeyNMGQVIBOWRVISE-VQTJNVASSA-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

Analyze (4-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-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-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone (CID 44600846) is (4-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone is O=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1)N1CCCN(C2CCCC2)CC1.
What is the InChIKey of (4-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
The InChIKey is NMGQVIBOWRVISE-VQTJNVASSA-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/t19-,20+/m0/s1.
What are the key properties of (4-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
(4-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4S)-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)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 44600846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).