2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(methoxymethyl)-2-pyridinyl]ethanone

C20H19ClF3N3O3 — CID 58118831

About 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(methoxymethyl)-2-pyridinyl]ethanone

2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(methoxymethyl)-2-pyridinyl]ethanone (PubChem CID 58118831) has the molecular formula C20H19ClF3N3O3 and a molecular weight of 441.84 g/mol. Its IUPAC name is 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(methoxymethyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(methoxymethyl)-2-pyridinyl]ethanone
• PubChem CID: 58118831
• Molecular Formula: C20H19ClF3N3O3
• Molecular Weight: 441.84 g/mol
• Exact Mass: 441.11
• IUPAC Name: 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(methoxymethyl)-2-pyridinyl]ethanone
• SMILES: COCc1cnc(C(=O)Cc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(Cl)c1
• InChI: InChI=1S/C20H19ClF3N3O3/c1-29-8-12-5-14(21)18(26-7-12)16(28)6-11-2-3-15(22)13(4-11)20(19(23)24)10-30-9-17(25)27-20/h2-5,7,19H,6,8-10H2,1H3,(H2,25,27)/t20-/m0/s1
• InChIKey: PQKXVDAJBPIUBK-FQEVSTJZSA-N
• XLogP: 3.29
• TPSA: 86.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.84
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(methoxymethyl)-2-pyridinyl]ethanone?

The IUPAC name of 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(methoxymethyl)-2-pyridinyl]ethanone (CID 58118831) is 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(methoxymethyl)-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(methoxymethyl)-2-pyridinyl]ethanone?

The canonical SMILES for 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(methoxymethyl)-2-pyridinyl]ethanone is COCc1cnc(C(=O)Cc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(Cl)c1.

What is the InChIKey of 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(methoxymethyl)-2-pyridinyl]ethanone?

The InChIKey is PQKXVDAJBPIUBK-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19ClF3N3O3/c1-29-8-12-5-14(21)18(26-7-12)16(28)6-11-2-3-15(22)13(4-11)20(19(23)24)10-30-9-17(25)27-20/h2-5,7,19H,6,8-10H2,1H3,(H2,25,27)/t20-/m0/s1.

What are the key properties of 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(methoxymethyl)-2-pyridinyl]ethanone?

2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(methoxymethyl)-2-pyridinyl]ethanone has a molecular weight of 441.84 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(methoxymethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58118831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).