[2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol

C19H16BrF2N3O3 — CID 167642845

About [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol

[2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol (PubChem CID 167642845) has the molecular formula C19H16BrF2N3O3 and a molecular weight of 452.26 g/mol. Its IUPAC name is [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol.

Molecular Properties

• Compound Name: [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol
• PubChem CID: 167642845
• Molecular Formula: C19H16BrF2N3O3
• Molecular Weight: 452.26 g/mol
• Exact Mass: 451.03
• IUPAC Name: [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol
• SMILES: OCC1CN=C(Cc2cc(F)c(Oc3ccnc4[nH]cc(Br)c34)c(F)c2)OC1
• InChI: InChI=1S/C19H16BrF2N3O3/c20-12-7-25-19-17(12)15(1-2-23-19)28-18-13(21)3-10(4-14(18)22)5-16-24-6-11(8-26)9-27-16/h1-4,7,11,26H,5-6,8-9H2,(H,23,25)
• InChIKey: PKLAQKGUADUTMH-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 79.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.26
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol?

The IUPAC name of [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol (CID 167642845) is [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol.

What is the SMILES notation for [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol?

The canonical SMILES for [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol is OCC1CN=C(Cc2cc(F)c(Oc3ccnc4[nH]cc(Br)c34)c(F)c2)OC1.

What is the InChIKey of [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol?

The InChIKey is PKLAQKGUADUTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2N3O3/c20-12-7-25-19-17(12)15(1-2-23-19)28-18-13(21)3-10(4-14(18)22)5-16-24-6-11(8-26)9-27-16/h1-4,7,11,26H,5-6,8-9H2,(H,23,25).

What are the key properties of [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol?

[2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol has a molecular weight of 452.26 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol is sourced from PubChem (CID 167642845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).