(7-hydroxy-2,3-dihydro-1H-inden-1-yl)-[(1S,6R)-1-(hydroxymethyl)-2-azabicyclo[4.1.0]heptan-2-yl]methanone

C17H21NO3 — CID 138013934

IUPAC(7-hydroxy-2,3-dihydro-1H-inden-1-yl)-[(1S,6R)-1-(hydroxymethyl)-2-azabicyclo[4.1.0]heptan-2-yl]methanone
SMILESO=C(C1CCc2cccc(O)c21)N1CCC[C@@H]2C[C@@]21CO
InChIInChI=1S/C17H21NO3/c19-10-17-9-12(17)4-2-8-18(17)16(21)13-7-6-11-3-1-5-14(20)15(11)13/h1,3,5,12-13,19-20H,2,4,6-10H2/t12-,13?,17-/m1/s1
InChIKeyTULLMNIKFCUCBA-HTCLMOQTSA-N
MW287.36 g/mol
LogP1.80
Rot. Bonds2

About (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-[(1S,6R)-1-(hydroxymethyl)-2-azabicyclo[4.1.0]heptan-2-yl]methanone

(7-hydroxy-2,3-dihydro-1H-inden-1-yl)-[(1S,6R)-1-(hydroxymethyl)-2-azabicyclo[4.1.0]heptan-2-yl]methanone (PubChem CID 138013934) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-[(1S,6R)-1-(hydroxymethyl)-2-azabicyclo[4.1.0]heptan-2-yl]methanone.

Molecular Properties

Compound Name(7-hydroxy-2,3-dihydro-1H-inden-1-yl)-[(1S,6R)-1-(hydroxymethyl)-2-azabicyclo[4.1.0]heptan-2-yl]methanone
PubChem CID138013934
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(7-hydroxy-2,3-dihydro-1H-inden-1-yl)-[(1S,6R)-1-(hydroxymethyl)-2-azabicyclo[4.1.0]heptan-2-yl]methanone
SMILESO=C(C1CCc2cccc(O)c21)N1CCC[C@@H]2C[C@@]21CO
InChIInChI=1S/C17H21NO3/c19-10-17-9-12(17)4-2-8-18(17)16(21)13-7-6-11-3-1-5-14(20)15(11)13/h1,3,5,12-13,19-20H,2,4,6-10H2/t12-,13?,17-/m1/s1
InChIKeyTULLMNIKFCUCBA-HTCLMOQTSA-N
XLogP1.80
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-[(1S,6R)-1-(hydroxymethyl)-2-azabicyclo[4.1.0]heptan-2-yl]methanone?
The IUPAC name of (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-[(1S,6R)-1-(hydroxymethyl)-2-azabicyclo[4.1.0]heptan-2-yl]methanone (CID 138013934) is (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-[(1S,6R)-1-(hydroxymethyl)-2-azabicyclo[4.1.0]heptan-2-yl]methanone.
What is the SMILES notation for (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-[(1S,6R)-1-(hydroxymethyl)-2-azabicyclo[4.1.0]heptan-2-yl]methanone?
The canonical SMILES for (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-[(1S,6R)-1-(hydroxymethyl)-2-azabicyclo[4.1.0]heptan-2-yl]methanone is O=C(C1CCc2cccc(O)c21)N1CCC[C@@H]2C[C@@]21CO.
What is the InChIKey of (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-[(1S,6R)-1-(hydroxymethyl)-2-azabicyclo[4.1.0]heptan-2-yl]methanone?
The InChIKey is TULLMNIKFCUCBA-HTCLMOQTSA-N. The full InChI is InChI=1S/C17H21NO3/c19-10-17-9-12(17)4-2-8-18(17)16(21)13-7-6-11-3-1-5-14(20)15(11)13/h1,3,5,12-13,19-20H,2,4,6-10H2/t12-,13?,17-/m1/s1.
What are the key properties of (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-[(1S,6R)-1-(hydroxymethyl)-2-azabicyclo[4.1.0]heptan-2-yl]methanone?
(7-hydroxy-2,3-dihydro-1H-inden-1-yl)-[(1S,6R)-1-(hydroxymethyl)-2-azabicyclo[4.1.0]heptan-2-yl]methanone has a molecular weight of 287.36 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-[(1S,6R)-1-(hydroxymethyl)-2-azabicyclo[4.1.0]heptan-2-yl]methanone is sourced from PubChem (CID 138013934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).