2-(azepan-3-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

C20H22FN3O — CID 90413024

IUPAC2-(azepan-3-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCCCNC3)cc12
InChIInChI=1S/C20H22FN3O/c1-25-19-6-5-14(21)10-16(19)15-7-9-23-20-17(15)11-18(24-20)13-4-2-3-8-22-12-13/h5-7,9-11,13,22H,2-4,8,12H2,1H3,(H,23,24)
InChIKeyCQLIGLBBNRBZMC-UHFFFAOYSA-N
MW339.41 g/mol
LogP4.23
Rot. Bonds3

About 2-(azepan-3-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

2-(azepan-3-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90413024) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-(azepan-3-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-(azepan-3-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90413024
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name2-(azepan-3-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCCCNC3)cc12
InChIInChI=1S/C20H22FN3O/c1-25-19-6-5-14(21)10-16(19)15-7-9-23-20-17(15)11-18(24-20)13-4-2-3-8-22-12-13/h5-7,9-11,13,22H,2-4,8,12H2,1H3,(H,23,24)
InChIKeyCQLIGLBBNRBZMC-UHFFFAOYSA-N
XLogP4.23
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-3-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-(azepan-3-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 90413024) is 2-(azepan-3-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-(azepan-3-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-(azepan-3-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCCCNC3)cc12.
What is the InChIKey of 2-(azepan-3-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is CQLIGLBBNRBZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-25-19-6-5-14(21)10-16(19)15-7-9-23-20-17(15)11-18(24-20)13-4-2-3-8-22-12-13/h5-7,9-11,13,22H,2-4,8,12H2,1H3,(H,23,24).
What are the key properties of 2-(azepan-3-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
2-(azepan-3-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 339.41 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-3-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90413024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).