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

C22H32FN3O3 — CID 44599236

IUPAC1-[(2R,4S)-4-(3-fluorophenoxy)-2-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(CC(C)C)CC1
InChIInChI=1S/C22H32FN3O3/c1-16(2)14-24-8-5-9-25(11-10-24)22(28)21-13-20(15-26(21)17(3)27)29-19-7-4-6-18(23)12-19/h4,6-7,12,16,20-21H,5,8-11,13-15H2,1-3H3/t20-,21+/m0/s1
InChIKeyGWKSBOXYCRHXEI-LEWJYISDSA-N
MW405.51 g/mol
LogP2.38
Rot. Bonds5

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

1-[(2R,4S)-4-(3-fluorophenoxy)-2-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone (PubChem CID 44599236) has the molecular formula C22H32FN3O3 and a molecular weight of 405.51 g/mol. Its IUPAC name is 1-[(2R,4S)-4-(3-fluorophenoxy)-2-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-4-(3-fluorophenoxy)-2-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone
PubChem CID44599236
Molecular FormulaC22H32FN3O3
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC Name1-[(2R,4S)-4-(3-fluorophenoxy)-2-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(CC(C)C)CC1
InChIInChI=1S/C22H32FN3O3/c1-16(2)14-24-8-5-9-25(11-10-24)22(28)21-13-20(15-26(21)17(3)27)29-19-7-4-6-18(23)12-19/h4,6-7,12,16,20-21H,5,8-11,13-15H2,1-3H3/t20-,21+/m0/s1
InChIKeyGWKSBOXYCRHXEI-LEWJYISDSA-N
XLogP2.38
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-(3-fluorophenoxy)-2-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4S)-4-(3-fluorophenoxy)-2-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone (CID 44599236) is 1-[(2R,4S)-4-(3-fluorophenoxy)-2-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-4-(3-fluorophenoxy)-2-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4S)-4-(3-fluorophenoxy)-2-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone is CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(CC(C)C)CC1.
What is the InChIKey of 1-[(2R,4S)-4-(3-fluorophenoxy)-2-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone?
The InChIKey is GWKSBOXYCRHXEI-LEWJYISDSA-N. The full InChI is InChI=1S/C22H32FN3O3/c1-16(2)14-24-8-5-9-25(11-10-24)22(28)21-13-20(15-26(21)17(3)27)29-19-7-4-6-18(23)12-19/h4,6-7,12,16,20-21H,5,8-11,13-15H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of 1-[(2R,4S)-4-(3-fluorophenoxy)-2-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone?
1-[(2R,4S)-4-(3-fluorophenoxy)-2-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone has a molecular weight of 405.51 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-(3-fluorophenoxy)-2-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 44599236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).