2-[5-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C28H34FN5O4 — CID 148764976

About 2-[5-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

2-[5-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 148764976) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[5-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 2-[5-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 148764976
• Molecular Formula: C28H34FN5O4
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.26
• IUPAC Name: 2-[5-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: CC[C@@](O)(Cn1nncc1CCCCCC1Oc2cccnc2NC1=O)c1ccc(F)c(OCC2CC2)c1
• InChI: InChI=1S/C28H34FN5O4/c1-2-28(36,20-12-13-22(29)25(15-20)37-17-19-10-11-19)18-34-21(16-31-33-34)7-4-3-5-8-24-27(35)32-26-23(38-24)9-6-14-30-26/h6,9,12-16,19,24,36H,2-5,7-8,10-11,17-18H2,1H3,(H,30,32,35)/t24?,28-/m1/s1
• InChIKey: OHGZVFSMINWYRB-ITCMONMYSA-N
• XLogP: 4.40
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 2-[5-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 148764976) is 2-[5-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 2-[5-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 2-[5-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is CC[C@@](O)(Cn1nncc1CCCCCC1Oc2cccnc2NC1=O)c1ccc(F)c(OCC2CC2)c1.

What is the InChIKey of 2-[5-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is OHGZVFSMINWYRB-ITCMONMYSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-2-28(36,20-12-13-22(29)25(15-20)37-17-19-10-11-19)18-34-21(16-31-33-34)7-4-3-5-8-24-27(35)32-26-23(38-24)9-6-14-30-26/h6,9,12-16,19,24,36H,2-5,7-8,10-11,17-18H2,1H3,(H,30,32,35)/t24?,28-/m1/s1.

What are the key properties of 2-[5-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

2-[5-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 523.61 g/mol, XLogP of 4.40, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 148764976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).