(2,4-dihydroxyphenyl)-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone

C20H21NO3 — CID 99621290

IUPAC(2,4-dihydroxyphenyl)-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone
SMILESO=C(c1ccc(O)cc1O)N1C[C@H]2CCCC[C@@]21c1ccccc1
InChIInChI=1S/C20H21NO3/c22-16-9-10-17(18(23)12-16)19(24)21-13-15-8-4-5-11-20(15,21)14-6-2-1-3-7-14/h1-3,6-7,9-10,12,15,22-23H,4-5,8,11,13H2/t15-,20-/m1/s1
InChIKeyNJDISOVXOLCZHS-FOIQADDNSA-N
MW323.39 g/mol
LogP3.64
Rot. Bonds2

About (2,4-dihydroxyphenyl)-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone

(2,4-dihydroxyphenyl)-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone (PubChem CID 99621290) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2,4-dihydroxyphenyl)-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxyphenyl)-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone
PubChem CID99621290
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(2,4-dihydroxyphenyl)-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone
SMILESO=C(c1ccc(O)cc1O)N1C[C@H]2CCCC[C@@]21c1ccccc1
InChIInChI=1S/C20H21NO3/c22-16-9-10-17(18(23)12-16)19(24)21-13-15-8-4-5-11-20(15,21)14-6-2-1-3-7-14/h1-3,6-7,9-10,12,15,22-23H,4-5,8,11,13H2/t15-,20-/m1/s1
InChIKeyNJDISOVXOLCZHS-FOIQADDNSA-N
XLogP3.64
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxyphenyl)-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone?
The IUPAC name of (2,4-dihydroxyphenyl)-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone (CID 99621290) is (2,4-dihydroxyphenyl)-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone.
What is the SMILES notation for (2,4-dihydroxyphenyl)-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone?
The canonical SMILES for (2,4-dihydroxyphenyl)-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone is O=C(c1ccc(O)cc1O)N1C[C@H]2CCCC[C@@]21c1ccccc1.
What is the InChIKey of (2,4-dihydroxyphenyl)-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone?
The InChIKey is NJDISOVXOLCZHS-FOIQADDNSA-N. The full InChI is InChI=1S/C20H21NO3/c22-16-9-10-17(18(23)12-16)19(24)21-13-15-8-4-5-11-20(15,21)14-6-2-1-3-7-14/h1-3,6-7,9-10,12,15,22-23H,4-5,8,11,13H2/t15-,20-/m1/s1.
What are the key properties of (2,4-dihydroxyphenyl)-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone?
(2,4-dihydroxyphenyl)-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone has a molecular weight of 323.39 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxyphenyl)-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone is sourced from PubChem (CID 99621290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).