8-fluoro-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepin-10-ol

C13H14FNO2 — CID 164872586

IUPAC8-fluoro-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepin-10-ol
SMILESCN1CCc2oc3cc(F)cc(O)c3c2CC1
InChIInChI=1S/C13H14FNO2/c1-15-4-2-9-11(3-5-15)17-12-7-8(14)6-10(16)13(9)12/h6-7,16H,2-5H2,1H3
InChIKeyHXPOCTMWGJNQIB-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.31
Rot. Bonds

About 8-fluoro-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepin-10-ol

8-fluoro-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepin-10-ol (PubChem CID 164872586) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 8-fluoro-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepin-10-ol.

Molecular Properties

Compound Name8-fluoro-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepin-10-ol
PubChem CID164872586
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name8-fluoro-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepin-10-ol
SMILESCN1CCc2oc3cc(F)cc(O)c3c2CC1
InChIInChI=1S/C13H14FNO2/c1-15-4-2-9-11(3-5-15)17-12-7-8(14)6-10(16)13(9)12/h6-7,16H,2-5H2,1H3
InChIKeyHXPOCTMWGJNQIB-UHFFFAOYSA-N
XLogP2.31
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepin-10-ol?
The IUPAC name of 8-fluoro-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepin-10-ol (CID 164872586) is 8-fluoro-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepin-10-ol.
What is the SMILES notation for 8-fluoro-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepin-10-ol?
The canonical SMILES for 8-fluoro-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepin-10-ol is CN1CCc2oc3cc(F)cc(O)c3c2CC1.
What is the InChIKey of 8-fluoro-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepin-10-ol?
The InChIKey is HXPOCTMWGJNQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-15-4-2-9-11(3-5-15)17-12-7-8(14)6-10(16)13(9)12/h6-7,16H,2-5H2,1H3.
What are the key properties of 8-fluoro-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepin-10-ol?
8-fluoro-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepin-10-ol has a molecular weight of 235.26 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepin-10-ol is sourced from PubChem (CID 164872586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).