2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(4-chloro-2-fluorophenyl)ethanone

C19H18ClFN2O2 — CID 58155240

IUPAC2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(4-chloro-2-fluorophenyl)ethanone
SMILESCC1(c2cccc(CC(=O)c3ccc(Cl)cc3F)c2)COCC(N)=N1
InChIInChI=1S/C19H18ClFN2O2/c1-19(11-25-10-18(22)23-19)13-4-2-3-12(7-13)8-17(24)15-6-5-14(20)9-16(15)21/h2-7,9H,8,10-11H2,1H3,(H2,22,23)
InChIKeyOADQOWJKQSJYMX-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.51
Rot. Bonds4

About 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(4-chloro-2-fluorophenyl)ethanone

2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(4-chloro-2-fluorophenyl)ethanone (PubChem CID 58155240) has the molecular formula C19H18ClFN2O2 and a molecular weight of 360.82 g/mol. Its IUPAC name is 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(4-chloro-2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(4-chloro-2-fluorophenyl)ethanone
PubChem CID58155240
Molecular FormulaC19H18ClFN2O2
Molecular Weight360.82 g/mol
Exact Mass360.10
IUPAC Name2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(4-chloro-2-fluorophenyl)ethanone
SMILESCC1(c2cccc(CC(=O)c3ccc(Cl)cc3F)c2)COCC(N)=N1
InChIInChI=1S/C19H18ClFN2O2/c1-19(11-25-10-18(22)23-19)13-4-2-3-12(7-13)8-17(24)15-6-5-14(20)9-16(15)21/h2-7,9H,8,10-11H2,1H3,(H2,22,23)
InChIKeyOADQOWJKQSJYMX-UHFFFAOYSA-N
XLogP3.51
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(4-chloro-2-fluorophenyl)ethanone?
The IUPAC name of 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(4-chloro-2-fluorophenyl)ethanone (CID 58155240) is 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(4-chloro-2-fluorophenyl)ethanone.
What is the SMILES notation for 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(4-chloro-2-fluorophenyl)ethanone?
The canonical SMILES for 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(4-chloro-2-fluorophenyl)ethanone is CC1(c2cccc(CC(=O)c3ccc(Cl)cc3F)c2)COCC(N)=N1.
What is the InChIKey of 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(4-chloro-2-fluorophenyl)ethanone?
The InChIKey is OADQOWJKQSJYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O2/c1-19(11-25-10-18(22)23-19)13-4-2-3-12(7-13)8-17(24)15-6-5-14(20)9-16(15)21/h2-7,9H,8,10-11H2,1H3,(H2,22,23).
What are the key properties of 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(4-chloro-2-fluorophenyl)ethanone?
2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(4-chloro-2-fluorophenyl)ethanone has a molecular weight of 360.82 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(4-chloro-2-fluorophenyl)ethanone is sourced from PubChem (CID 58155240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).