7-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C21H18FN3O3 — CID 90419885

IUPAC7-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4COC(=O)N4CC3)cc12
InChIInChI=1S/C21H18FN3O3/c1-27-19-3-2-13(22)9-16(19)15-4-6-23-20-17(15)10-18(24-20)12-5-7-25-14(8-12)11-28-21(25)26/h2-4,6,8-10,14H,5,7,11H2,1H3,(H,23,24)
InChIKeyZWJDMOSWRHVDGH-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.99
Rot. Bonds3

About 7-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

7-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 90419885) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 7-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name7-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID90419885
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name7-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4COC(=O)N4CC3)cc12
InChIInChI=1S/C21H18FN3O3/c1-27-19-3-2-13(22)9-16(19)15-4-6-23-20-17(15)10-18(24-20)12-5-7-25-14(8-12)11-28-21(25)26/h2-4,6,8-10,14H,5,7,11H2,1H3,(H,23,24)
InChIKeyZWJDMOSWRHVDGH-UHFFFAOYSA-N
XLogP3.99
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of 7-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 90419885) is 7-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for 7-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for 7-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4COC(=O)N4CC3)cc12.
What is the InChIKey of 7-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is ZWJDMOSWRHVDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-27-19-3-2-13(22)9-16(19)15-4-6-23-20-17(15)10-18(24-20)12-5-7-25-14(8-12)11-28-21(25)26/h2-4,6,8-10,14H,5,7,11H2,1H3,(H,23,24).
What are the key properties of 7-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
7-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 379.39 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 90419885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).