[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone

C21H25FN4O2 — CID 68990379

IUPAC[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(N2CCCNCC2)n1)N1CCC(Oc2ccc(F)cc2)C1
InChIInChI=1S/C21H25FN4O2/c22-16-5-7-17(8-6-16)28-18-9-13-26(15-18)21(27)19-3-1-4-20(24-19)25-12-2-10-23-11-14-25/h1,3-8,18,23H,2,9-15H2
InChIKeyWBKUFFSISHAZNM-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.31
Rot. Bonds4

About [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone

[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone (PubChem CID 68990379) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone
PubChem CID68990379
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(N2CCCNCC2)n1)N1CCC(Oc2ccc(F)cc2)C1
InChIInChI=1S/C21H25FN4O2/c22-16-5-7-17(8-6-16)28-18-9-13-26(15-18)21(27)19-3-1-4-20(24-19)25-12-2-10-23-11-14-25/h1,3-8,18,23H,2,9-15H2
InChIKeyWBKUFFSISHAZNM-UHFFFAOYSA-N
XLogP2.31
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone (CID 68990379) is [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone is O=C(c1cccc(N2CCCNCC2)n1)N1CCC(Oc2ccc(F)cc2)C1.
What is the InChIKey of [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone?
The InChIKey is WBKUFFSISHAZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c22-16-5-7-17(8-6-16)28-18-9-13-26(15-18)21(27)19-3-1-4-20(24-19)25-12-2-10-23-11-14-25/h1,3-8,18,23H,2,9-15H2.
What are the key properties of [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone?
[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone has a molecular weight of 384.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 68990379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).