1-[3-[4-(3-aminoazetidine-1-carbonyl)-3-fluorophenyl]-5-chloro-2-methoxy-4-methylphenyl]ethanone

C20H20ClFN2O3 — CID 88585289

IUPAC1-[3-[4-(3-aminoazetidine-1-carbonyl)-3-fluorophenyl]-5-chloro-2-methoxy-4-methylphenyl]ethanone
SMILESCOc1c(C(C)=O)cc(Cl)c(C)c1-c1ccc(C(=O)N2CC(N)C2)c(F)c1
InChIInChI=1S/C20H20ClFN2O3/c1-10-16(21)7-15(11(2)25)19(27-3)18(10)12-4-5-14(17(22)6-12)20(26)24-8-13(23)9-24/h4-7,13H,8-9,23H2,1-3H3
InChIKeyNSLUJTVMQJXZNJ-UHFFFAOYSA-N
MW390.84 g/mol
LogP3.45
Rot. Bonds4

About 1-[3-[4-(3-aminoazetidine-1-carbonyl)-3-fluorophenyl]-5-chloro-2-methoxy-4-methylphenyl]ethanone

1-[3-[4-(3-aminoazetidine-1-carbonyl)-3-fluorophenyl]-5-chloro-2-methoxy-4-methylphenyl]ethanone (PubChem CID 88585289) has the molecular formula C20H20ClFN2O3 and a molecular weight of 390.84 g/mol. Its IUPAC name is 1-[3-[4-(3-aminoazetidine-1-carbonyl)-3-fluorophenyl]-5-chloro-2-methoxy-4-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(3-aminoazetidine-1-carbonyl)-3-fluorophenyl]-5-chloro-2-methoxy-4-methylphenyl]ethanone
PubChem CID88585289
Molecular FormulaC20H20ClFN2O3
Molecular Weight390.84 g/mol
Exact Mass390.11
IUPAC Name1-[3-[4-(3-aminoazetidine-1-carbonyl)-3-fluorophenyl]-5-chloro-2-methoxy-4-methylphenyl]ethanone
SMILESCOc1c(C(C)=O)cc(Cl)c(C)c1-c1ccc(C(=O)N2CC(N)C2)c(F)c1
InChIInChI=1S/C20H20ClFN2O3/c1-10-16(21)7-15(11(2)25)19(27-3)18(10)12-4-5-14(17(22)6-12)20(26)24-8-13(23)9-24/h4-7,13H,8-9,23H2,1-3H3
InChIKeyNSLUJTVMQJXZNJ-UHFFFAOYSA-N
XLogP3.45
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-aminoazetidine-1-carbonyl)-3-fluorophenyl]-5-chloro-2-methoxy-4-methylphenyl]ethanone?
The IUPAC name of 1-[3-[4-(3-aminoazetidine-1-carbonyl)-3-fluorophenyl]-5-chloro-2-methoxy-4-methylphenyl]ethanone (CID 88585289) is 1-[3-[4-(3-aminoazetidine-1-carbonyl)-3-fluorophenyl]-5-chloro-2-methoxy-4-methylphenyl]ethanone.
What is the SMILES notation for 1-[3-[4-(3-aminoazetidine-1-carbonyl)-3-fluorophenyl]-5-chloro-2-methoxy-4-methylphenyl]ethanone?
The canonical SMILES for 1-[3-[4-(3-aminoazetidine-1-carbonyl)-3-fluorophenyl]-5-chloro-2-methoxy-4-methylphenyl]ethanone is COc1c(C(C)=O)cc(Cl)c(C)c1-c1ccc(C(=O)N2CC(N)C2)c(F)c1.
What is the InChIKey of 1-[3-[4-(3-aminoazetidine-1-carbonyl)-3-fluorophenyl]-5-chloro-2-methoxy-4-methylphenyl]ethanone?
The InChIKey is NSLUJTVMQJXZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O3/c1-10-16(21)7-15(11(2)25)19(27-3)18(10)12-4-5-14(17(22)6-12)20(26)24-8-13(23)9-24/h4-7,13H,8-9,23H2,1-3H3.
What are the key properties of 1-[3-[4-(3-aminoazetidine-1-carbonyl)-3-fluorophenyl]-5-chloro-2-methoxy-4-methylphenyl]ethanone?
1-[3-[4-(3-aminoazetidine-1-carbonyl)-3-fluorophenyl]-5-chloro-2-methoxy-4-methylphenyl]ethanone has a molecular weight of 390.84 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-aminoazetidine-1-carbonyl)-3-fluorophenyl]-5-chloro-2-methoxy-4-methylphenyl]ethanone is sourced from PubChem (CID 88585289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).