1-[(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone

C22H30FN3O3 — CID 44599076

IUPAC1-[(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](Oc2cccc(F)c2)C[C@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C22H30FN3O3/c1-16(27)26-15-20(29-19-8-2-5-17(23)13-19)14-21(26)22(28)25-10-4-9-24(11-12-25)18-6-3-7-18/h2,5,8,13,18,20-21H,3-4,6-7,9-12,14-15H2,1H3/t20-,21+/m1/s1
InChIKeyUSNNNBJEPXKOFF-RTWAWAEBSA-N
MW403.50 g/mol
LogP2.28
Rot. Bonds4

About 1-[(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone

1-[(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone (PubChem CID 44599076) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone
PubChem CID44599076
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Name1-[(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](Oc2cccc(F)c2)C[C@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C22H30FN3O3/c1-16(27)26-15-20(29-19-8-2-5-17(23)13-19)14-21(26)22(28)25-10-4-9-24(11-12-25)18-6-3-7-18/h2,5,8,13,18,20-21H,3-4,6-7,9-12,14-15H2,1H3/t20-,21+/m1/s1
InChIKeyUSNNNBJEPXKOFF-RTWAWAEBSA-N
XLogP2.28
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone (CID 44599076) is 1-[(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone is CC(=O)N1C[C@H](Oc2cccc(F)c2)C[C@H]1C(=O)N1CCCN(C2CCC2)CC1.
What is the InChIKey of 1-[(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone?
The InChIKey is USNNNBJEPXKOFF-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-16(27)26-15-20(29-19-8-2-5-17(23)13-19)14-21(26)22(28)25-10-4-9-24(11-12-25)18-6-3-7-18/h2,5,8,13,18,20-21H,3-4,6-7,9-12,14-15H2,1H3/t20-,21+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone?
1-[(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone has a molecular weight of 403.50 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 44599076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).