4-(5-fluoro-1-benzofuran-2-yl)-1-propan-2-ylazepan-4-ol

C17H22FNO2 — CID 114723969

IUPAC4-(5-fluoro-1-benzofuran-2-yl)-1-propan-2-ylazepan-4-ol
SMILESCC(C)N1CCCC(O)(c2cc3cc(F)ccc3o2)CC1
InChIInChI=1S/C17H22FNO2/c1-12(2)19-8-3-6-17(20,7-9-19)16-11-13-10-14(18)4-5-15(13)21-16/h4-5,10-12,20H,3,6-9H2,1-2H3
InChIKeyZWWGZUNQJXETDH-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.65
Rot. Bonds2

About 4-(5-fluoro-1-benzofuran-2-yl)-1-propan-2-ylazepan-4-ol

4-(5-fluoro-1-benzofuran-2-yl)-1-propan-2-ylazepan-4-ol (PubChem CID 114723969) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-(5-fluoro-1-benzofuran-2-yl)-1-propan-2-ylazepan-4-ol.

Molecular Properties

Compound Name4-(5-fluoro-1-benzofuran-2-yl)-1-propan-2-ylazepan-4-ol
PubChem CID114723969
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name4-(5-fluoro-1-benzofuran-2-yl)-1-propan-2-ylazepan-4-ol
SMILESCC(C)N1CCCC(O)(c2cc3cc(F)ccc3o2)CC1
InChIInChI=1S/C17H22FNO2/c1-12(2)19-8-3-6-17(20,7-9-19)16-11-13-10-14(18)4-5-15(13)21-16/h4-5,10-12,20H,3,6-9H2,1-2H3
InChIKeyZWWGZUNQJXETDH-UHFFFAOYSA-N
XLogP3.65
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-1-benzofuran-2-yl)-1-propan-2-ylazepan-4-ol?
The IUPAC name of 4-(5-fluoro-1-benzofuran-2-yl)-1-propan-2-ylazepan-4-ol (CID 114723969) is 4-(5-fluoro-1-benzofuran-2-yl)-1-propan-2-ylazepan-4-ol.
What is the SMILES notation for 4-(5-fluoro-1-benzofuran-2-yl)-1-propan-2-ylazepan-4-ol?
The canonical SMILES for 4-(5-fluoro-1-benzofuran-2-yl)-1-propan-2-ylazepan-4-ol is CC(C)N1CCCC(O)(c2cc3cc(F)ccc3o2)CC1.
What is the InChIKey of 4-(5-fluoro-1-benzofuran-2-yl)-1-propan-2-ylazepan-4-ol?
The InChIKey is ZWWGZUNQJXETDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-12(2)19-8-3-6-17(20,7-9-19)16-11-13-10-14(18)4-5-15(13)21-16/h4-5,10-12,20H,3,6-9H2,1-2H3.
What are the key properties of 4-(5-fluoro-1-benzofuran-2-yl)-1-propan-2-ylazepan-4-ol?
4-(5-fluoro-1-benzofuran-2-yl)-1-propan-2-ylazepan-4-ol has a molecular weight of 291.37 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-1-benzofuran-2-yl)-1-propan-2-ylazepan-4-ol is sourced from PubChem (CID 114723969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).