7-fluoro-N-(7-oxaspiro[3.5]nonan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C18H24FNO2 — CID 136551922

IUPAC7-fluoro-N-(7-oxaspiro[3.5]nonan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESFc1ccc2c(c1)C(NC1CC3(CCOCC3)C1)CCCO2
InChIInChI=1S/C18H24FNO2/c19-13-3-4-17-15(10-13)16(2-1-7-22-17)20-14-11-18(12-14)5-8-21-9-6-18/h3-4,10,14,16,20H,1-2,5-9,11-12H2
InChIKeyXLMKGKWFXYNMIF-UHFFFAOYSA-N
MW305.39 g/mol
LogP3.59
Rot. Bonds2

About 7-fluoro-N-(7-oxaspiro[3.5]nonan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

7-fluoro-N-(7-oxaspiro[3.5]nonan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 136551922) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is 7-fluoro-N-(7-oxaspiro[3.5]nonan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name7-fluoro-N-(7-oxaspiro[3.5]nonan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID136551922
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Name7-fluoro-N-(7-oxaspiro[3.5]nonan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESFc1ccc2c(c1)C(NC1CC3(CCOCC3)C1)CCCO2
InChIInChI=1S/C18H24FNO2/c19-13-3-4-17-15(10-13)16(2-1-7-22-17)20-14-11-18(12-14)5-8-21-9-6-18/h3-4,10,14,16,20H,1-2,5-9,11-12H2
InChIKeyXLMKGKWFXYNMIF-UHFFFAOYSA-N
XLogP3.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-(7-oxaspiro[3.5]nonan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 7-fluoro-N-(7-oxaspiro[3.5]nonan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 136551922) is 7-fluoro-N-(7-oxaspiro[3.5]nonan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 7-fluoro-N-(7-oxaspiro[3.5]nonan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 7-fluoro-N-(7-oxaspiro[3.5]nonan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Fc1ccc2c(c1)C(NC1CC3(CCOCC3)C1)CCCO2.
What is the InChIKey of 7-fluoro-N-(7-oxaspiro[3.5]nonan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is XLMKGKWFXYNMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO2/c19-13-3-4-17-15(10-13)16(2-1-7-22-17)20-14-11-18(12-14)5-8-21-9-6-18/h3-4,10,14,16,20H,1-2,5-9,11-12H2.
What are the key properties of 7-fluoro-N-(7-oxaspiro[3.5]nonan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
7-fluoro-N-(7-oxaspiro[3.5]nonan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 305.39 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-(7-oxaspiro[3.5]nonan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 136551922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).