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

C16H18F3N3O2 — CID 50991032

IUPACN-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)C3CC(F)(F)C3)ccc2F)COCC(N)=N1
InChIInChI=1S/C16H18F3N3O2/c1-15(8-24-7-13(20)22-15)11-4-10(2-3-12(11)17)21-14(23)9-5-16(18,19)6-9/h2-4,9H,5-8H2,1H3,(H2,20,22)(H,21,23)/t15-/m0/s1
InChIKeyAIKKPYQXENTTJP-HNNXBMFYSA-N
MW341.33 g/mol
LogP2.41
Rot. Bonds3

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

N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 50991032) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID50991032
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC NameN-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)C3CC(F)(F)C3)ccc2F)COCC(N)=N1
InChIInChI=1S/C16H18F3N3O2/c1-15(8-24-7-13(20)22-15)11-4-10(2-3-12(11)17)21-14(23)9-5-16(18,19)6-9/h2-4,9H,5-8H2,1H3,(H2,20,22)(H,21,23)/t15-/m0/s1
InChIKeyAIKKPYQXENTTJP-HNNXBMFYSA-N
XLogP2.41
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorocyclobutane-1-carboxamide (CID 50991032) is N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorocyclobutane-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]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorocyclobutane-1-carboxamide is C[C@@]1(c2cc(NC(=O)C3CC(F)(F)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]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is AIKKPYQXENTTJP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-15(8-24-7-13(20)22-15)11-4-10(2-3-12(11)17)21-14(23)9-5-16(18,19)6-9/h2-4,9H,5-8H2,1H3,(H2,20,22)(H,21,23)/t15-/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]-3,3-difluorocyclobutane-1-carboxamide?
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 341.33 g/mol, XLogP of 2.41, 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]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 50991032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).