N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide

C23H24F2N2O2 — CID 155508284

IUPACN-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide
SMILESO=C(NC[C@H]1[C@H]2CN(Cc3ccccc3)C[C@]23CC[C@H]1O3)c1ccc(F)c(F)c1
InChIInChI=1S/C23H24F2N2O2/c24-19-7-6-16(10-20(19)25)22(28)26-11-17-18-13-27(12-15-4-2-1-3-5-15)14-23(18)9-8-21(17)29-23/h1-7,10,17-18,21H,8-9,11-14H2,(H,26,28)/t17-,18+,21+,23+/m0/s1
InChIKeyGOOKHZSVAVHNBG-BJJLKGPWSA-N
MW398.45 g/mol
LogP3.37
Rot. Bonds5

About N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide

N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide (PubChem CID 155508284) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide
PubChem CID155508284
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC NameN-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide
SMILESO=C(NC[C@H]1[C@H]2CN(Cc3ccccc3)C[C@]23CC[C@H]1O3)c1ccc(F)c(F)c1
InChIInChI=1S/C23H24F2N2O2/c24-19-7-6-16(10-20(19)25)22(28)26-11-17-18-13-27(12-15-4-2-1-3-5-15)14-23(18)9-8-21(17)29-23/h1-7,10,17-18,21H,8-9,11-14H2,(H,26,28)/t17-,18+,21+,23+/m0/s1
InChIKeyGOOKHZSVAVHNBG-BJJLKGPWSA-N
XLogP3.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide (CID 155508284) is N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide is O=C(NC[C@H]1[C@H]2CN(Cc3ccccc3)C[C@]23CC[C@H]1O3)c1ccc(F)c(F)c1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide?
The InChIKey is GOOKHZSVAVHNBG-BJJLKGPWSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c24-19-7-6-16(10-20(19)25)22(28)26-11-17-18-13-27(12-15-4-2-1-3-5-15)14-23(18)9-8-21(17)29-23/h1-7,10,17-18,21H,8-9,11-14H2,(H,26,28)/t17-,18+,21+,23+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide?
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide has a molecular weight of 398.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide is sourced from PubChem (CID 155508284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).