5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide

C22H25FN2O2S — CID 169413182

IUPAC5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
SMILESCc1ccc(F)cc1C(=O)NC[C@H]1[C@H]2CN(Cc3cccs3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C22H25FN2O2S/c1-14-4-5-15(23)9-17(14)21(26)24-10-18-19-12-25(11-16-3-2-8-28-16)13-22(19)7-6-20(18)27-22/h2-5,8-9,18-20H,6-7,10-13H2,1H3,(H,24,26)/t18-,19+,20+,22+/m0/s1
InChIKeyKPYOTGJAMSAPQL-GPQLQYNLSA-N
MW400.52 g/mol
LogP3.61
Rot. Bonds5

About 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide

5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (PubChem CID 169413182) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.

Molecular Properties

Compound Name5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
PubChem CID169413182
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC Name5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
SMILESCc1ccc(F)cc1C(=O)NC[C@H]1[C@H]2CN(Cc3cccs3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C22H25FN2O2S/c1-14-4-5-15(23)9-17(14)21(26)24-10-18-19-12-25(11-16-3-2-8-28-16)13-22(19)7-6-20(18)27-22/h2-5,8-9,18-20H,6-7,10-13H2,1H3,(H,24,26)/t18-,19+,20+,22+/m0/s1
InChIKeyKPYOTGJAMSAPQL-GPQLQYNLSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The IUPAC name of 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (CID 169413182) is 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.
What is the SMILES notation for 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The canonical SMILES for 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is Cc1ccc(F)cc1C(=O)NC[C@H]1[C@H]2CN(Cc3cccs3)C[C@]23CC[C@H]1O3.
What is the InChIKey of 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The InChIKey is KPYOTGJAMSAPQL-GPQLQYNLSA-N. The full InChI is InChI=1S/C22H25FN2O2S/c1-14-4-5-15(23)9-17(14)21(26)24-10-18-19-12-25(11-16-3-2-8-28-16)13-22(19)7-6-20(18)27-22/h2-5,8-9,18-20H,6-7,10-13H2,1H3,(H,24,26)/t18-,19+,20+,22+/m0/s1.
What are the key properties of 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide has a molecular weight of 400.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is sourced from PubChem (CID 169413182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).