3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide

C24H28FNO4 — CID 110153398

IUPAC3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide
SMILESC[C@]12C[C@@H](c3ccccc3)C[C@](CO)(CC[C@@H](NC(=O)c3cccc(F)c3)[C@@H]1O)O2
InChIInChI=1S/C24H28FNO4/c1-23-13-18(16-6-3-2-4-7-16)14-24(15-27,30-23)11-10-20(21(23)28)26-22(29)17-8-5-9-19(25)12-17/h2-9,12,18,20-21,27-28H,10-11,13-15H2,1H3,(H,26,29)/t18-,20-,21+,23+,24+/m1/s1
InChIKeyPSDAIBWLOQWOAH-FOJUDVCRSA-N
MW413.49 g/mol
LogP3.16
Rot. Bonds4

About 3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide

3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide (PubChem CID 110153398) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is 3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide
PubChem CID110153398
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide
SMILESC[C@]12C[C@@H](c3ccccc3)C[C@](CO)(CC[C@@H](NC(=O)c3cccc(F)c3)[C@@H]1O)O2
InChIInChI=1S/C24H28FNO4/c1-23-13-18(16-6-3-2-4-7-16)14-24(15-27,30-23)11-10-20(21(23)28)26-22(29)17-8-5-9-19(25)12-17/h2-9,12,18,20-21,27-28H,10-11,13-15H2,1H3,(H,26,29)/t18-,20-,21+,23+,24+/m1/s1
InChIKeyPSDAIBWLOQWOAH-FOJUDVCRSA-N
XLogP3.16
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide with MolForge

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Related Compounds

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CID 28962823
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide?
The IUPAC name of 3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide (CID 110153398) is 3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide is C[C@]12C[C@@H](c3ccccc3)C[C@](CO)(CC[C@@H](NC(=O)c3cccc(F)c3)[C@@H]1O)O2.
What is the InChIKey of 3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide?
The InChIKey is PSDAIBWLOQWOAH-FOJUDVCRSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-23-13-18(16-6-3-2-4-7-16)14-24(15-27,30-23)11-10-20(21(23)28)26-22(29)17-8-5-9-19(25)12-17/h2-9,12,18,20-21,27-28H,10-11,13-15H2,1H3,(H,26,29)/t18-,20-,21+,23+,24+/m1/s1.
What are the key properties of 3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide?
3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide has a molecular weight of 413.49 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide is sourced from PubChem (CID 110153398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).