1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol

C23H34FN3O3 — CID 143899415

IUPAC1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol
SMILESCC(=O)N1CCC[C@@H]1C(=O)N1CCCN(C2CCCC2)CC1.Oc1cccc(F)c1
InChIInChI=1S/C17H29N3O2.C6H5FO/c1-14(21)20-11-4-8-16(20)17(22)19-10-5-9-18(12-13-19)15-6-2-3-7-15;7-5-2-1-3-6(8)4-5/h15-16H,2-13H2,1H3;1-4,8H/t16-;/m1./s1
InChIKeyUKNJRAZDRYLNKI-PKLMIRHRSA-N
MW419.54 g/mol
LogP3.01
Rot. Bonds2

About 1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol

1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol (PubChem CID 143899415) has the molecular formula C23H34FN3O3 and a molecular weight of 419.54 g/mol. Its IUPAC name is 1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol.

Molecular Properties

Compound Name1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol
PubChem CID143899415
Molecular FormulaC23H34FN3O3
Molecular Weight419.54 g/mol
Exact Mass419.26
IUPAC Name1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol
SMILESCC(=O)N1CCC[C@@H]1C(=O)N1CCCN(C2CCCC2)CC1.Oc1cccc(F)c1
InChIInChI=1S/C17H29N3O2.C6H5FO/c1-14(21)20-11-4-8-16(20)17(22)19-10-5-9-18(12-13-19)15-6-2-3-7-15;7-5-2-1-3-6(8)4-5/h15-16H,2-13H2,1H3;1-4,8H/t16-;/m1./s1
InChIKeyUKNJRAZDRYLNKI-PKLMIRHRSA-N
XLogP3.01
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol?
The IUPAC name of 1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol (CID 143899415) is 1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol.
What is the SMILES notation for 1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol?
The canonical SMILES for 1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol is CC(=O)N1CCC[C@@H]1C(=O)N1CCCN(C2CCCC2)CC1.Oc1cccc(F)c1.
What is the InChIKey of 1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol?
The InChIKey is UKNJRAZDRYLNKI-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H29N3O2.C6H5FO/c1-14(21)20-11-4-8-16(20)17(22)19-10-5-9-18(12-13-19)15-6-2-3-7-15;7-5-2-1-3-6(8)4-5/h15-16H,2-13H2,1H3;1-4,8H/t16-;/m1./s1.
What are the key properties of 1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol?
1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol has a molecular weight of 419.54 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol is sourced from PubChem (CID 143899415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).