(1S,2R,7S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one

C17H20FNO2 — CID 141221385

IUPAC(1S,2R,7S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
SMILESO=C1CC(O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C17H20FNO2/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/h1-2,5-6,11-12,14,16-17,20H,3-4,7-9H2/t11-,12+,14?,16-,17-/m1/s1
InChIKeyYZOIMCVLGDSAME-ZGANTZNJSA-N
MW289.35 g/mol
LogP2.33
Rot. Bonds2

About (1S,2R,7S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one

(1S,2R,7S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one (PubChem CID 141221385) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is (1S,2R,7S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one.

Molecular Properties

Compound Name(1S,2R,7S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
PubChem CID141221385
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name(1S,2R,7S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
SMILESO=C1CC(O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C17H20FNO2/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/h1-2,5-6,11-12,14,16-17,20H,3-4,7-9H2/t11-,12+,14?,16-,17-/m1/s1
InChIKeyYZOIMCVLGDSAME-ZGANTZNJSA-N
XLogP2.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one
CID 58000160
(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-3-aza-tricyclo[6.2.1.02,7]undec-5-en-4-one
CID 66658338
(1R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one
CID 69675308
(1R,2S,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one
CID 71053114
(1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 90885182
ethyl (1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
CID 91217946
(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 91349109
ethyl (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
CID 91372594
Ethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
CID 91455640
Ethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
CID 123482539
(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221363

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one?
The IUPAC name of (1S,2R,7S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one (CID 141221385) is (1S,2R,7S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one.
What is the SMILES notation for (1S,2R,7S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one?
The canonical SMILES for (1S,2R,7S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one is O=C1CC(O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2N1Cc1ccc(F)cc1.
What is the InChIKey of (1S,2R,7S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one?
The InChIKey is YZOIMCVLGDSAME-ZGANTZNJSA-N. The full InChI is InChI=1S/C17H20FNO2/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/h1-2,5-6,11-12,14,16-17,20H,3-4,7-9H2/t11-,12+,14?,16-,17-/m1/s1.
What are the key properties of (1S,2R,7S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one?
(1S,2R,7S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one has a molecular weight of 289.35 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one is sourced from PubChem (CID 141221385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).