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

C20H28FN3O2 — CID 44600994

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@@H](Oc2cccc(F)c2)CN1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C20H28FN3O2/c21-15-4-1-7-17(12-15)26-18-13-19(22-14-18)20(25)24-9-3-8-23(10-11-24)16-5-2-6-16/h1,4,7,12,16,18-19,22H,2-3,5-6,8-11,13-14H2/t18-,19+/m1/s1
InChIKeyXAQNCLSQQYEQMI-MOPGFXCFSA-N
MW361.46 g/mol
LogP2.02
Rot. Bonds4

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

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone (PubChem CID 44600994) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone
PubChem CID44600994
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@@H](Oc2cccc(F)c2)CN1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C20H28FN3O2/c21-15-4-1-7-17(12-15)26-18-13-19(22-14-18)20(25)24-9-3-8-23(10-11-24)16-5-2-6-16/h1,4,7,12,16,18-19,22H,2-3,5-6,8-11,13-14H2/t18-,19+/m1/s1
InChIKeyXAQNCLSQQYEQMI-MOPGFXCFSA-N
XLogP2.02
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(3-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-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone (CID 44600994) is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@@H](Oc2cccc(F)c2)CN1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone?
The InChIKey is XAQNCLSQQYEQMI-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H28FN3O2/c21-15-4-1-7-17(12-15)26-18-13-19(22-14-18)20(25)24-9-3-8-23(10-11-24)16-5-2-6-16/h1,4,7,12,16,18-19,22H,2-3,5-6,8-11,13-14H2/t18-,19+/m1/s1.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone has a molecular weight of 361.46 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 44600994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).