[4-[1-[2-fluoro-3-(2-iminoethyl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone

C23H27FN4O2 — CID 121258792

IUPAC[4-[1-[2-fluoro-3-(2-iminoethyl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILES[H]/N=C/Cc1cccc(N2CC(OC3CCN(C(=O)c4ccc(C)nc4)CC3)C2)c1F
InChIInChI=1S/C23H27FN4O2/c1-16-5-6-18(13-26-16)23(29)27-11-8-19(9-12-27)30-20-14-28(15-20)21-4-2-3-17(7-10-25)22(21)24/h2-6,10,13,19-20,25H,7-9,11-12,14-15H2,1H3/b25-10+
InChIKeyIAQOEAXKESFWHR-KIBLKLHPSA-N
MW410.49 g/mol
LogP3.23
Rot. Bonds6

About [4-[1-[2-fluoro-3-(2-iminoethyl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone

[4-[1-[2-fluoro-3-(2-iminoethyl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 121258792) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is [4-[1-[2-fluoro-3-(2-iminoethyl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[1-[2-fluoro-3-(2-iminoethyl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID121258792
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name[4-[1-[2-fluoro-3-(2-iminoethyl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILES[H]/N=C/Cc1cccc(N2CC(OC3CCN(C(=O)c4ccc(C)nc4)CC3)C2)c1F
InChIInChI=1S/C23H27FN4O2/c1-16-5-6-18(13-26-16)23(29)27-11-8-19(9-12-27)30-20-14-28(15-20)21-4-2-3-17(7-10-25)22(21)24/h2-6,10,13,19-20,25H,7-9,11-12,14-15H2,1H3/b25-10+
InChIKeyIAQOEAXKESFWHR-KIBLKLHPSA-N
XLogP3.23
TPSA69.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[2-fluoro-3-(2-iminoethyl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [4-[1-[2-fluoro-3-(2-iminoethyl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone (CID 121258792) is [4-[1-[2-fluoro-3-(2-iminoethyl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-[1-[2-fluoro-3-(2-iminoethyl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [4-[1-[2-fluoro-3-(2-iminoethyl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone is [H]/N=C/Cc1cccc(N2CC(OC3CCN(C(=O)c4ccc(C)nc4)CC3)C2)c1F.
What is the InChIKey of [4-[1-[2-fluoro-3-(2-iminoethyl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is IAQOEAXKESFWHR-KIBLKLHPSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-16-5-6-18(13-26-16)23(29)27-11-8-19(9-12-27)30-20-14-28(15-20)21-4-2-3-17(7-10-25)22(21)24/h2-6,10,13,19-20,25H,7-9,11-12,14-15H2,1H3/b25-10+.
What are the key properties of [4-[1-[2-fluoro-3-(2-iminoethyl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
[4-[1-[2-fluoro-3-(2-iminoethyl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 410.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[2-fluoro-3-(2-iminoethyl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 121258792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).