(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one

C17H20FNO3 — CID 141221379

IUPAC(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
SMILESO=C1CC(O)[C@H]2[C@H]([C@H]3CC(O)[C@H]2C3)N1Cc1ccc(F)cc1
InChIInChI=1S/C17H20FNO3/c18-11-3-1-9(2-4-11)8-19-15(22)7-14(21)16-12-5-10(17(16)19)6-13(12)20/h1-4,10,12-14,16-17,20-21H,5-8H2/t10-,12-,13?,14?,16+,17+/m1/s1
InChIKeyBUDFZHXIEOQTNF-HOJAKZHVSA-N
MW305.35 g/mol
LogP1.30
Rot. Bonds2

About (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one

(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one (PubChem CID 141221379) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one.

Molecular Properties

Compound Name(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
PubChem CID141221379
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
SMILESO=C1CC(O)[C@H]2[C@H]([C@H]3CC(O)[C@H]2C3)N1Cc1ccc(F)cc1
InChIInChI=1S/C17H20FNO3/c18-11-3-1-9(2-4-11)8-19-15(22)7-14(21)16-12-5-10(17(16)19)6-13(12)20/h1-4,10,12-14,16-17,20-21H,5-8H2/t10-,12-,13?,14?,16+,17+/m1/s1
InChIKeyBUDFZHXIEOQTNF-HOJAKZHVSA-N
XLogP1.30
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
CID 91217946
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
(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,2S,7R,8S)-3-[(3,4-difluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221368
(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
(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-[(4-fluorophenyl)methyl]-6,9-dihydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one?
The IUPAC name of (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one (CID 141221379) is (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one.
What is the SMILES notation for (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one?
The canonical SMILES for (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one is O=C1CC(O)[C@H]2[C@H]([C@H]3CC(O)[C@H]2C3)N1Cc1ccc(F)cc1.
What is the InChIKey of (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one?
The InChIKey is BUDFZHXIEOQTNF-HOJAKZHVSA-N. The full InChI is InChI=1S/C17H20FNO3/c18-11-3-1-9(2-4-11)8-19-15(22)7-14(21)16-12-5-10(17(16)19)6-13(12)20/h1-4,10,12-14,16-17,20-21H,5-8H2/t10-,12-,13?,14?,16+,17+/m1/s1.
What are the key properties of (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one?
(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one has a molecular weight of 305.35 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one is sourced from PubChem (CID 141221379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).