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

C20H18ClF2N3O3 — CID 167560708

IUPAC[2-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESCC1(CO)CN=C(Cc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)OC1
InChIInChI=1S/C20H18ClF2N3O3/c1-20(9-27)8-26-16(28-10-20)6-11-4-13(22)18(14(23)5-11)29-15-2-3-24-19-17(15)12(21)7-25-19/h2-5,7,27H,6,8-10H2,1H3,(H,24,25)
InChIKeyDPROYVKVJOYPCA-UHFFFAOYSA-N
MW421.83 g/mol
LogP4.26
Rot. Bonds5

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

[2-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 167560708) has the molecular formula C20H18ClF2N3O3 and a molecular weight of 421.83 g/mol. Its IUPAC name is [2-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol.

Molecular Properties

Compound Name[2-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
PubChem CID167560708
Molecular FormulaC20H18ClF2N3O3
Molecular Weight421.83 g/mol
Exact Mass421.10
IUPAC Name[2-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESCC1(CO)CN=C(Cc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)OC1
InChIInChI=1S/C20H18ClF2N3O3/c1-20(9-27)8-26-16(28-10-20)6-11-4-13(22)18(14(23)5-11)29-15-2-3-24-19-17(15)12(21)7-25-19/h2-5,7,27H,6,8-10H2,1H3,(H,24,25)
InChIKeyDPROYVKVJOYPCA-UHFFFAOYSA-N
XLogP4.26
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The IUPAC name of [2-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (CID 167560708) is [2-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol.
What is the SMILES notation for [2-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The canonical SMILES for [2-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol is CC1(CO)CN=C(Cc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)OC1.
What is the InChIKey of [2-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The InChIKey is DPROYVKVJOYPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O3/c1-20(9-27)8-26-16(28-10-20)6-11-4-13(22)18(14(23)5-11)29-15-2-3-24-19-17(15)12(21)7-25-19/h2-5,7,27H,6,8-10H2,1H3,(H,24,25).
What are the key properties of [2-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
[2-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol has a molecular weight of 421.83 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol is sourced from PubChem (CID 167560708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).