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

C23H34FN3O2 — CID 46888035

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-propan-2-ylpyrrolidin-2-yl]methanone
SMILESCC(C)N1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C23H34FN3O2/c1-17(2)27-16-21(29-20-9-7-18(24)8-10-20)15-22(27)23(28)26-12-4-11-25(13-14-26)19-5-3-6-19/h7-10,17,19,21-22H,3-6,11-16H2,1-2H3/t21-,22+/m0/s1
InChIKeyCLUMAEDYPIYPDQ-FCHUYYIVSA-N
MW403.54 g/mol
LogP3.14
Rot. Bonds5

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

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-propan-2-ylpyrrolidin-2-yl]methanone (PubChem CID 46888035) has the molecular formula C23H34FN3O2 and a molecular weight of 403.54 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-propan-2-ylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-propan-2-ylpyrrolidin-2-yl]methanone
PubChem CID46888035
Molecular FormulaC23H34FN3O2
Molecular Weight403.54 g/mol
Exact Mass403.26
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-propan-2-ylpyrrolidin-2-yl]methanone
SMILESCC(C)N1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C23H34FN3O2/c1-17(2)27-16-21(29-20-9-7-18(24)8-10-20)15-22(27)23(28)26-12-4-11-25(13-14-26)19-5-3-6-19/h7-10,17,19,21-22H,3-6,11-16H2,1-2H3/t21-,22+/m0/s1
InChIKeyCLUMAEDYPIYPDQ-FCHUYYIVSA-N
XLogP3.14
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.14
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)-4-(4-fluorophenoxy)-1-propan-2-ylpyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-propan-2-ylpyrrolidin-2-yl]methanone (CID 46888035) is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-propan-2-ylpyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-propan-2-ylpyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-propan-2-ylpyrrolidin-2-yl]methanone is CC(C)N1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-propan-2-ylpyrrolidin-2-yl]methanone?
The InChIKey is CLUMAEDYPIYPDQ-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H34FN3O2/c1-17(2)27-16-21(29-20-9-7-18(24)8-10-20)15-22(27)23(28)26-12-4-11-25(13-14-26)19-5-3-6-19/h7-10,17,19,21-22H,3-6,11-16H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-propan-2-ylpyrrolidin-2-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-propan-2-ylpyrrolidin-2-yl]methanone has a molecular weight of 403.54 g/mol, XLogP of 3.14, 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)-4-(4-fluorophenoxy)-1-propan-2-ylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 46888035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).