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

C17H20ClFN2O2 — CID 58155201

IUPAC2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3-chlorocyclobutyl)ethanone
SMILESC[C@@]1(c2cc(CC(=O)C3CC(Cl)C3)ccc2F)COCC(N)=N1
InChIInChI=1S/C17H20ClFN2O2/c1-17(9-23-8-16(20)21-17)13-4-10(2-3-14(13)19)5-15(22)11-6-12(18)7-11/h2-4,11-12H,5-9H2,1H3,(H2,20,21)/t11?,12?,17-/m0/s1
InChIKeyZHOAHPWBUJMQIH-MFGLSYLJSA-N
MW338.81 g/mol
LogP2.56
Rot. Bonds4

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

2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3-chlorocyclobutyl)ethanone (PubChem CID 58155201) has the molecular formula C17H20ClFN2O2 and a molecular weight of 338.81 g/mol. Its IUPAC name is 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3-chlorocyclobutyl)ethanone.

Molecular Properties

Compound Name2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3-chlorocyclobutyl)ethanone
PubChem CID58155201
Molecular FormulaC17H20ClFN2O2
Molecular Weight338.81 g/mol
Exact Mass338.12
IUPAC Name2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3-chlorocyclobutyl)ethanone
SMILESC[C@@]1(c2cc(CC(=O)C3CC(Cl)C3)ccc2F)COCC(N)=N1
InChIInChI=1S/C17H20ClFN2O2/c1-17(9-23-8-16(20)21-17)13-4-10(2-3-14(13)19)5-15(22)11-6-12(18)7-11/h2-4,11-12H,5-9H2,1H3,(H2,20,21)/t11?,12?,17-/m0/s1
InChIKeyZHOAHPWBUJMQIH-MFGLSYLJSA-N
XLogP2.56
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3-chlorocyclobutyl)ethanone?
The IUPAC name of 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3-chlorocyclobutyl)ethanone (CID 58155201) is 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3-chlorocyclobutyl)ethanone.
What is the SMILES notation for 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3-chlorocyclobutyl)ethanone?
The canonical SMILES for 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3-chlorocyclobutyl)ethanone is C[C@@]1(c2cc(CC(=O)C3CC(Cl)C3)ccc2F)COCC(N)=N1.
What is the InChIKey of 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3-chlorocyclobutyl)ethanone?
The InChIKey is ZHOAHPWBUJMQIH-MFGLSYLJSA-N. The full InChI is InChI=1S/C17H20ClFN2O2/c1-17(9-23-8-16(20)21-17)13-4-10(2-3-14(13)19)5-15(22)11-6-12(18)7-11/h2-4,11-12H,5-9H2,1H3,(H2,20,21)/t11?,12?,17-/m0/s1.
What are the key properties of 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3-chlorocyclobutyl)ethanone?
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3-chlorocyclobutyl)ethanone has a molecular weight of 338.81 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3-chlorocyclobutyl)ethanone is sourced from PubChem (CID 58155201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).