(3-aminoazetidin-1-yl)-[4-[3-(1-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]-2-fluorophenyl]methanone

C20H23ClFN3O2 — CID 88585262

IUPAC(3-aminoazetidin-1-yl)-[4-[3-(1-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]-2-fluorophenyl]methanone
SMILESCOc1c(C(C)N)cc(Cl)c(C)c1-c1ccc(C(=O)N2CC(N)C2)c(F)c1
InChIInChI=1S/C20H23ClFN3O2/c1-10-16(21)7-15(11(2)23)19(27-3)18(10)12-4-5-14(17(22)6-12)20(26)25-8-13(24)9-25/h4-7,11,13H,8-9,23-24H2,1-3H3
InChIKeyNJKSAPQZODLCLD-UHFFFAOYSA-N
MW391.87 g/mol
LogP3.27
Rot. Bonds4

About (3-aminoazetidin-1-yl)-[4-[3-(1-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]-2-fluorophenyl]methanone

(3-aminoazetidin-1-yl)-[4-[3-(1-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]-2-fluorophenyl]methanone (PubChem CID 88585262) has the molecular formula C20H23ClFN3O2 and a molecular weight of 391.87 g/mol. Its IUPAC name is (3-aminoazetidin-1-yl)-[4-[3-(1-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]-2-fluorophenyl]methanone.

Molecular Properties

Compound Name(3-aminoazetidin-1-yl)-[4-[3-(1-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]-2-fluorophenyl]methanone
PubChem CID88585262
Molecular FormulaC20H23ClFN3O2
Molecular Weight391.87 g/mol
Exact Mass391.15
IUPAC Name(3-aminoazetidin-1-yl)-[4-[3-(1-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]-2-fluorophenyl]methanone
SMILESCOc1c(C(C)N)cc(Cl)c(C)c1-c1ccc(C(=O)N2CC(N)C2)c(F)c1
InChIInChI=1S/C20H23ClFN3O2/c1-10-16(21)7-15(11(2)23)19(27-3)18(10)12-4-5-14(17(22)6-12)20(26)25-8-13(24)9-25/h4-7,11,13H,8-9,23-24H2,1-3H3
InChIKeyNJKSAPQZODLCLD-UHFFFAOYSA-N
XLogP3.27
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-aminoazetidin-1-yl)-[4-[3-(1-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]-2-fluorophenyl]methanone?
The IUPAC name of (3-aminoazetidin-1-yl)-[4-[3-(1-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]-2-fluorophenyl]methanone (CID 88585262) is (3-aminoazetidin-1-yl)-[4-[3-(1-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]-2-fluorophenyl]methanone.
What is the SMILES notation for (3-aminoazetidin-1-yl)-[4-[3-(1-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]-2-fluorophenyl]methanone?
The canonical SMILES for (3-aminoazetidin-1-yl)-[4-[3-(1-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]-2-fluorophenyl]methanone is COc1c(C(C)N)cc(Cl)c(C)c1-c1ccc(C(=O)N2CC(N)C2)c(F)c1.
What is the InChIKey of (3-aminoazetidin-1-yl)-[4-[3-(1-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]-2-fluorophenyl]methanone?
The InChIKey is NJKSAPQZODLCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O2/c1-10-16(21)7-15(11(2)23)19(27-3)18(10)12-4-5-14(17(22)6-12)20(26)25-8-13(24)9-25/h4-7,11,13H,8-9,23-24H2,1-3H3.
What are the key properties of (3-aminoazetidin-1-yl)-[4-[3-(1-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]-2-fluorophenyl]methanone?
(3-aminoazetidin-1-yl)-[4-[3-(1-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]-2-fluorophenyl]methanone has a molecular weight of 391.87 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminoazetidin-1-yl)-[4-[3-(1-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]-2-fluorophenyl]methanone is sourced from PubChem (CID 88585262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).