(1S,7S)-4-(3-fluoro-4-methylphenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

C17H16FNO3 — CID 91230629

IUPAC(1S,7S)-4-(3-fluoro-4-methylphenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESCc1ccc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3CC2=O)cc1F
InChIInChI=1S/C17H16FNO3/c1-8-2-4-10(7-12(8)18)19-16(21)14-9-3-5-11(13(20)6-9)15(14)17(19)22/h2,4,7,9,11,21-22H,3,5-6H2,1H3/t9-,11+/m0/s1
InChIKeyQXWYHQSETVBCPU-GXSJLCMTSA-N
MW301.32 g/mol
LogP3.27
Rot. Bonds1

About (1S,7S)-4-(3-fluoro-4-methylphenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

(1S,7S)-4-(3-fluoro-4-methylphenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (PubChem CID 91230629) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is (1S,7S)-4-(3-fluoro-4-methylphenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.

Molecular Properties

Compound Name(1S,7S)-4-(3-fluoro-4-methylphenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
PubChem CID91230629
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name(1S,7S)-4-(3-fluoro-4-methylphenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESCc1ccc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3CC2=O)cc1F
InChIInChI=1S/C17H16FNO3/c1-8-2-4-10(7-12(8)18)19-16(21)14-9-3-5-11(13(20)6-9)15(14)17(19)22/h2,4,7,9,11,21-22H,3,5-6H2,1H3/t9-,11+/m0/s1
InChIKeyQXWYHQSETVBCPU-GXSJLCMTSA-N
XLogP3.27
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
CID 90694266
(1S,7S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
CID 90705193
(1S,7R,8R,10S)-4-(2,3,4-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90727706
(1S,7S)-3,5-dihydroxy-4-[3-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
CID 90759294
5-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]-2-fluorobenzonitrile
CID 90771776
(1S,7S)-3,5-dihydroxy-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
CID 90789002
(1S,7S)-4-(3,4-difluorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
CID 90809133
3,5-Dihydroxy-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
CID 90868094
(1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90868686
3,5-Dihydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
CID 90870916
(1R,7S)-4-(4-fluoro-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90871833
(1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90887319

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-4-(3-fluoro-4-methylphenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The IUPAC name of (1S,7S)-4-(3-fluoro-4-methylphenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (CID 91230629) is (1S,7S)-4-(3-fluoro-4-methylphenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.
What is the SMILES notation for (1S,7S)-4-(3-fluoro-4-methylphenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The canonical SMILES for (1S,7S)-4-(3-fluoro-4-methylphenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is Cc1ccc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3CC2=O)cc1F.
What is the InChIKey of (1S,7S)-4-(3-fluoro-4-methylphenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The InChIKey is QXWYHQSETVBCPU-GXSJLCMTSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-8-2-4-10(7-12(8)18)19-16(21)14-9-3-5-11(13(20)6-9)15(14)17(19)22/h2,4,7,9,11,21-22H,3,5-6H2,1H3/t9-,11+/m0/s1.
What are the key properties of (1S,7S)-4-(3-fluoro-4-methylphenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
(1S,7S)-4-(3-fluoro-4-methylphenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one has a molecular weight of 301.32 g/mol, XLogP of 3.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-4-(3-fluoro-4-methylphenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is sourced from PubChem (CID 91230629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).