(6R)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide

C19H16BrFN4O2 — CID 125127745

About (6R)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide

(6R)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (PubChem CID 125127745) has the molecular formula C19H16BrFN4O2 and a molecular weight of 431.27 g/mol. Its IUPAC name is (6R)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
• PubChem CID: 125127745
• Molecular Formula: C19H16BrFN4O2
• Molecular Weight: 431.27 g/mol
• Exact Mass: 430.04
• IUPAC Name: (6R)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
• SMILES: O=C(NCc1cccc(Br)c1)c1nnn2c1CO[C@H](c1ccc(F)cc1)C2
• InChI: InChI=1S/C19H16BrFN4O2/c20-14-3-1-2-12(8-14)9-22-19(26)18-16-11-27-17(10-25(16)24-23-18)13-4-6-15(21)7-5-13/h1-8,17H,9-11H2,(H,22,26)/t17-/m0/s1
• InChIKey: PGGWTOKPNQSQBH-KRWDZBQOSA-N
• XLogP: 3.38
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.27
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?

The IUPAC name of (6R)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (CID 125127745) is (6R)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.

What is the SMILES notation for (6R)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?

The canonical SMILES for (6R)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is O=C(NCc1cccc(Br)c1)c1nnn2c1CO[C@H](c1ccc(F)cc1)C2.

What is the InChIKey of (6R)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?

The InChIKey is PGGWTOKPNQSQBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16BrFN4O2/c20-14-3-1-2-12(8-14)9-22-19(26)18-16-11-27-17(10-25(16)24-23-18)13-4-6-15(21)7-5-13/h1-8,17H,9-11H2,(H,22,26)/t17-/m0/s1.

What are the key properties of (6R)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?

(6R)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide has a molecular weight of 431.27 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is sourced from PubChem (CID 125127745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).