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

C19H22FN3O2 — CID 24771016

IUPAC(4-ethyl-1,4-diazepan-1-yl)-[6-(4-fluorophenoxy)-3-pyridinyl]methanone
SMILESCCN1CCCN(C(=O)c2ccc(Oc3ccc(F)cc3)nc2)CC1
InChIInChI=1S/C19H22FN3O2/c1-2-22-10-3-11-23(13-12-22)19(24)15-4-9-18(21-14-15)25-17-7-5-16(20)6-8-17/h4-9,14H,2-3,10-13H2,1H3
InChIKeyZFYKJSQWUSNBKK-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.18
Rot. Bonds4

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

(4-ethyl-1,4-diazepan-1-yl)-[6-(4-fluorophenoxy)-3-pyridinyl]methanone (PubChem CID 24771016) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is (4-ethyl-1,4-diazepan-1-yl)-[6-(4-fluorophenoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-ethyl-1,4-diazepan-1-yl)-[6-(4-fluorophenoxy)-3-pyridinyl]methanone
PubChem CID24771016
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name(4-ethyl-1,4-diazepan-1-yl)-[6-(4-fluorophenoxy)-3-pyridinyl]methanone
SMILESCCN1CCCN(C(=O)c2ccc(Oc3ccc(F)cc3)nc2)CC1
InChIInChI=1S/C19H22FN3O2/c1-2-22-10-3-11-23(13-12-22)19(24)15-4-9-18(21-14-15)25-17-7-5-16(20)6-8-17/h4-9,14H,2-3,10-13H2,1H3
InChIKeyZFYKJSQWUSNBKK-UHFFFAOYSA-N
XLogP3.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-1,4-diazepan-1-yl)-[6-(4-fluorophenoxy)-3-pyridinyl]methanone?
The IUPAC name of (4-ethyl-1,4-diazepan-1-yl)-[6-(4-fluorophenoxy)-3-pyridinyl]methanone (CID 24771016) is (4-ethyl-1,4-diazepan-1-yl)-[6-(4-fluorophenoxy)-3-pyridinyl]methanone.
What is the SMILES notation for (4-ethyl-1,4-diazepan-1-yl)-[6-(4-fluorophenoxy)-3-pyridinyl]methanone?
The canonical SMILES for (4-ethyl-1,4-diazepan-1-yl)-[6-(4-fluorophenoxy)-3-pyridinyl]methanone is CCN1CCCN(C(=O)c2ccc(Oc3ccc(F)cc3)nc2)CC1.
What is the InChIKey of (4-ethyl-1,4-diazepan-1-yl)-[6-(4-fluorophenoxy)-3-pyridinyl]methanone?
The InChIKey is ZFYKJSQWUSNBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-2-22-10-3-11-23(13-12-22)19(24)15-4-9-18(21-14-15)25-17-7-5-16(20)6-8-17/h4-9,14H,2-3,10-13H2,1H3.
What are the key properties of (4-ethyl-1,4-diazepan-1-yl)-[6-(4-fluorophenoxy)-3-pyridinyl]methanone?
(4-ethyl-1,4-diazepan-1-yl)-[6-(4-fluorophenoxy)-3-pyridinyl]methanone has a molecular weight of 343.40 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-1,4-diazepan-1-yl)-[6-(4-fluorophenoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 24771016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).