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

C24H34FN3O2 — CID 46888037

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclobutyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1C1CCC1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C24H34FN3O2/c25-18-8-10-21(11-9-18)30-22-16-23(28(17-22)20-6-2-7-20)24(29)27-13-3-12-26(14-15-27)19-4-1-5-19/h8-11,19-20,22-23H,1-7,12-17H2/t22-,23+/m0/s1
InChIKeyMAMBMBWUPKBFJX-XZOQPEGZSA-N
MW415.55 g/mol
LogP3.29
Rot. Bonds5

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

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclobutyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone (PubChem CID 46888037) has the molecular formula C24H34FN3O2 and a molecular weight of 415.55 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclobutyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclobutyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone
PubChem CID46888037
Molecular FormulaC24H34FN3O2
Molecular Weight415.55 g/mol
Exact Mass415.26
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclobutyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1C1CCC1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C24H34FN3O2/c25-18-8-10-21(11-9-18)30-22-16-23(28(17-22)20-6-2-7-20)24(29)27-13-3-12-26(14-15-27)19-4-1-5-19/h8-11,19-20,22-23H,1-7,12-17H2/t22-,23+/m0/s1
InChIKeyMAMBMBWUPKBFJX-XZOQPEGZSA-N
XLogP3.29
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclobutyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclobutyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone (CID 46888037) is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclobutyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclobutyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclobutyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone is O=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1C1CCC1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclobutyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
The InChIKey is MAMBMBWUPKBFJX-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H34FN3O2/c25-18-8-10-21(11-9-18)30-22-16-23(28(17-22)20-6-2-7-20)24(29)27-13-3-12-26(14-15-27)19-4-1-5-19/h8-11,19-20,22-23H,1-7,12-17H2/t22-,23+/m0/s1.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclobutyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclobutyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone has a molecular weight of 415.55 g/mol, XLogP of 3.29, 5 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)-[(2R,4S)-1-cyclobutyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 46888037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).