N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chlorocyclobutane-1-carboxamide

C16H19ClFN3O2 — CID 50991031

IUPACN-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chlorocyclobutane-1-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)C3CC(Cl)C3)ccc2F)COCC(N)=N1
InChIInChI=1S/C16H19ClFN3O2/c1-16(8-23-7-14(19)21-16)12-6-11(2-3-13(12)18)20-15(22)9-4-10(17)5-9/h2-3,6,9-10H,4-5,7-8H2,1H3,(H2,19,21)(H,20,22)/t9?,10?,16-/m0/s1
InChIKeyWXNYZEDXTIEOKR-HWYSMQLTSA-N
MW339.80 g/mol
LogP2.38
Rot. Bonds3

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

N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chlorocyclobutane-1-carboxamide (PubChem CID 50991031) has the molecular formula C16H19ClFN3O2 and a molecular weight of 339.80 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chlorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chlorocyclobutane-1-carboxamide
PubChem CID50991031
Molecular FormulaC16H19ClFN3O2
Molecular Weight339.80 g/mol
Exact Mass339.11
IUPAC NameN-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chlorocyclobutane-1-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)C3CC(Cl)C3)ccc2F)COCC(N)=N1
InChIInChI=1S/C16H19ClFN3O2/c1-16(8-23-7-14(19)21-16)12-6-11(2-3-13(12)18)20-15(22)9-4-10(17)5-9/h2-3,6,9-10H,4-5,7-8H2,1H3,(H2,19,21)(H,20,22)/t9?,10?,16-/m0/s1
InChIKeyWXNYZEDXTIEOKR-HWYSMQLTSA-N
XLogP2.38
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.38
H-Bond Donors ≤ 52
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 N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chlorocyclobutane-1-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chlorocyclobutane-1-carboxamide (CID 50991031) is N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chlorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chlorocyclobutane-1-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chlorocyclobutane-1-carboxamide is C[C@@]1(c2cc(NC(=O)C3CC(Cl)C3)ccc2F)COCC(N)=N1.
What is the InChIKey of N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chlorocyclobutane-1-carboxamide?
The InChIKey is WXNYZEDXTIEOKR-HWYSMQLTSA-N. The full InChI is InChI=1S/C16H19ClFN3O2/c1-16(8-23-7-14(19)21-16)12-6-11(2-3-13(12)18)20-15(22)9-4-10(17)5-9/h2-3,6,9-10H,4-5,7-8H2,1H3,(H2,19,21)(H,20,22)/t9?,10?,16-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chlorocyclobutane-1-carboxamide?
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chlorocyclobutane-1-carboxamide has a molecular weight of 339.80 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chlorocyclobutane-1-carboxamide is sourced from PubChem (CID 50991031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).