(1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one

C17H18FNO2 — CID 58000160

IUPAC(1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one
SMILESO=C1C=C(O)C2C([C@H]3CC[C@@H]2C3)N1Cc1ccc(F)cc1
InChIInChI=1S/C17H18FNO2/c18-13-5-1-10(2-6-13)9-19-15(21)8-14(20)16-11-3-4-12(7-11)17(16)19/h1-2,5-6,8,11-12,16-17,20H,3-4,7,9H2/t11-,12+,16?,17?/m1/s1
InChIKeyGONORFMFYSKTBK-YHSCQJQJSA-N
MW287.33 g/mol
LogP3.02
Rot. Bonds2

About (1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one

(1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one (PubChem CID 58000160) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is (1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one.

Molecular Properties

Compound Name(1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one
PubChem CID58000160
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name(1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one
SMILESO=C1C=C(O)C2C([C@H]3CC[C@@H]2C3)N1Cc1ccc(F)cc1
InChIInChI=1S/C17H18FNO2/c18-13-5-1-10(2-6-13)9-19-15(21)8-14(20)16-11-3-4-12(7-11)17(16)19/h1-2,5-6,8,11-12,16-17,20H,3-4,7,9H2/t11-,12+,16?,17?/m1/s1
InChIKeyGONORFMFYSKTBK-YHSCQJQJSA-N
XLogP3.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate
CID 58000224
ethyl (1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate
CID 59847803
(1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one
CID 59847845
(1R,2S,7R,8S)-3-(4-fluoro-benzyl)-6-hydroxy-4-oxo-3-aza-tricyclo[6.2.1.02,7]undec-5-ene-5-carboxylic acid ethyl ester
CID 66657981
(1R,2S,7R,8S)-3-(4-fluoro-benzyl)-6-hydroxy-3-aza-tricyclo[6.2.1.02,7]undec-5-en-4-one
CID 66658338
3-(4-Fluoro-benzyl)-6-hydroxy-4-oxo-3-aza-tricyclo[6.2.1.02,7]undec-5-ene-5-carboxylic acid ethyl ester
CID 69246677
ethyl (1R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate
CID 69675235
(1R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one
CID 69675308
ethyl (1R,2S,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate
CID 71053112
(1R,2S,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one
CID 71053114
(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221363
3-[(4-Fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221367

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one?
The IUPAC name of (1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one (CID 58000160) is (1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one.
What is the SMILES notation for (1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one?
The canonical SMILES for (1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one is O=C1C=C(O)C2C([C@H]3CC[C@@H]2C3)N1Cc1ccc(F)cc1.
What is the InChIKey of (1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one?
The InChIKey is GONORFMFYSKTBK-YHSCQJQJSA-N. The full InChI is InChI=1S/C17H18FNO2/c18-13-5-1-10(2-6-13)9-19-15(21)8-14(20)16-11-3-4-12(7-11)17(16)19/h1-2,5-6,8,11-12,16-17,20H,3-4,7,9H2/t11-,12+,16?,17?/m1/s1.
What are the key properties of (1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one?
(1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one has a molecular weight of 287.33 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one is sourced from PubChem (CID 58000160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).