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

C18H15BrF2N4O3 — CID 175773013

IUPAC[(5R)-2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol
SMILESOC[C@H]1CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(Br)c34)c(F)c2)OC1
InChIInChI=1S/C18H15BrF2N4O3/c19-11-6-23-17-15(11)14(1-2-22-17)28-16-12(20)3-10(4-13(16)21)25-18-24-5-9(7-26)8-27-18/h1-4,6,9,26H,5,7-8H2,(H,22,23)(H,24,25)/t9-/m1/s1
InChIKeyCCIHLEVRKQYMCJ-SECBINFHSA-N
MW453.24 g/mol
LogP3.80
Rot. Bonds4

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

[(5R)-2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol (PubChem CID 175773013) has the molecular formula C18H15BrF2N4O3 and a molecular weight of 453.24 g/mol. Its IUPAC name is [(5R)-2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol.

Molecular Properties

Compound Name[(5R)-2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol
PubChem CID175773013
Molecular FormulaC18H15BrF2N4O3
Molecular Weight453.24 g/mol
Exact Mass452.03
IUPAC Name[(5R)-2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol
SMILESOC[C@H]1CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(Br)c34)c(F)c2)OC1
InChIInChI=1S/C18H15BrF2N4O3/c19-11-6-23-17-15(11)14(1-2-22-17)28-16-12(20)3-10(4-13(16)21)25-18-24-5-9(7-26)8-27-18/h1-4,6,9,26H,5,7-8H2,(H,22,23)(H,24,25)/t9-/m1/s1
InChIKeyCCIHLEVRKQYMCJ-SECBINFHSA-N
XLogP3.80
TPSA91.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.24
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(5R)-2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol?
The IUPAC name of [(5R)-2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol (CID 175773013) is [(5R)-2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol.
What is the SMILES notation for [(5R)-2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol?
The canonical SMILES for [(5R)-2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol is OC[C@H]1CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(Br)c34)c(F)c2)OC1.
What is the InChIKey of [(5R)-2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol?
The InChIKey is CCIHLEVRKQYMCJ-SECBINFHSA-N. The full InChI is InChI=1S/C18H15BrF2N4O3/c19-11-6-23-17-15(11)14(1-2-22-17)28-16-12(20)3-10(4-13(16)21)25-18-24-5-9(7-26)8-27-18/h1-4,6,9,26H,5,7-8H2,(H,22,23)(H,24,25)/t9-/m1/s1.
What are the key properties of [(5R)-2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol?
[(5R)-2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol has a molecular weight of 453.24 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol is sourced from PubChem (CID 175773013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).