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

C17H19F2NO2 — CID 141221368

IUPAC(1R,2S,7R,8S)-3-[(3,4-difluorophenyl)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)c(F)c1
InChIInChI=1S/C17H19F2NO2/c18-12-4-1-9(5-13(12)19)8-20-15(22)7-14(21)16-10-2-3-11(6-10)17(16)20/h1,4-5,10-11,14,16-17,21H,2-3,6-8H2/t10-,11+,14?,16-,17-/m0/s1
InChIKeyUXOFOMOKMSJFJI-MZBQPCNASA-N
MW307.34 g/mol
LogP2.47
Rot. Bonds2

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

(1R,2S,7R,8S)-3-[(3,4-difluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one (PubChem CID 141221368) has the molecular formula C17H19F2NO2 and a molecular weight of 307.34 g/mol. Its IUPAC name is (1R,2S,7R,8S)-3-[(3,4-difluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one.

Molecular Properties

Compound Name(1R,2S,7R,8S)-3-[(3,4-difluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
PubChem CID141221368
Molecular FormulaC17H19F2NO2
Molecular Weight307.34 g/mol
Exact Mass307.14
IUPAC Name(1R,2S,7R,8S)-3-[(3,4-difluorophenyl)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)c(F)c1
InChIInChI=1S/C17H19F2NO2/c18-12-4-1-9(5-13(12)19)8-20-15(22)7-14(21)16-10-2-3-11(6-10)17(16)20/h1,4-5,10-11,14,16-17,21H,2-3,6-8H2/t10-,11+,14?,16-,17-/m0/s1
InChIKeyUXOFOMOKMSJFJI-MZBQPCNASA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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
3-[(4-Fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221367
(1R,2R,7S,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221374
(1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221375
(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221379
(1S,2R,7S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221385

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8S)-3-[(3,4-difluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one?
The IUPAC name of (1R,2S,7R,8S)-3-[(3,4-difluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one (CID 141221368) is (1R,2S,7R,8S)-3-[(3,4-difluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one.
What is the SMILES notation for (1R,2S,7R,8S)-3-[(3,4-difluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one?
The canonical SMILES for (1R,2S,7R,8S)-3-[(3,4-difluorophenyl)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)c(F)c1.
What is the InChIKey of (1R,2S,7R,8S)-3-[(3,4-difluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one?
The InChIKey is UXOFOMOKMSJFJI-MZBQPCNASA-N. The full InChI is InChI=1S/C17H19F2NO2/c18-12-4-1-9(5-13(12)19)8-20-15(22)7-14(21)16-10-2-3-11(6-10)17(16)20/h1,4-5,10-11,14,16-17,21H,2-3,6-8H2/t10-,11+,14?,16-,17-/m0/s1.
What are the key properties of (1R,2S,7R,8S)-3-[(3,4-difluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one?
(1R,2S,7R,8S)-3-[(3,4-difluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one has a molecular weight of 307.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8S)-3-[(3,4-difluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one is sourced from PubChem (CID 141221368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).