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

C22H27N3O3 — CID 155494774

IUPACN-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
SMILESCCc1cc(CN2C[C@@H]3[C@H](CNC(=O)c4ccccc4)[C@H]4CC[C@]3(C2)O4)on1
InChIInChI=1S/C22H27N3O3/c1-2-16-10-17(28-24-16)12-25-13-19-18(20-8-9-22(19,14-25)27-20)11-23-21(26)15-6-4-3-5-7-15/h3-7,10,18-20H,2,8-9,11-14H2,1H3,(H,23,26)/t18-,19+,20+,22+/m0/s1
InChIKeyCBDNTVCRTWHTMG-GPQLQYNLSA-N
MW381.48 g/mol
LogP2.65
Rot. Bonds6

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

N-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (PubChem CID 155494774) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
PubChem CID155494774
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
SMILESCCc1cc(CN2C[C@@H]3[C@H](CNC(=O)c4ccccc4)[C@H]4CC[C@]3(C2)O4)on1
InChIInChI=1S/C22H27N3O3/c1-2-16-10-17(28-24-16)12-25-13-19-18(20-8-9-22(19,14-25)27-20)11-23-21(26)15-6-4-3-5-7-15/h3-7,10,18-20H,2,8-9,11-14H2,1H3,(H,23,26)/t18-,19+,20+,22+/m0/s1
InChIKeyCBDNTVCRTWHTMG-GPQLQYNLSA-N
XLogP2.65
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide
CID 154820949
5-ethyl-N-[[(1S,5S,6R,7R)-3-[(5-ethylthiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2-oxazole-3-carboxamide
CID 155491427
5-ethyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2-oxazole-3-carboxamide
CID 169416983
4-N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzene-1,4-dicarboxamide
CID 155499567
acetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
CID 171321741
5-methyl-N-[[(1S,5S,6R,7R)-3-[(5-propylfuran-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2-oxazole-3-carboxamide
CID 155508389
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
N-[[(1S,5S,6R,7R)-3-(2-pyridin-3-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155507160
N-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155509374
N-[[(1S,5S,6R,7R)-3-(3,6-dimethylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155491463
2-ethyl-N-[[(1S,5S,6R,7R)-3-(1H-imidazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155494715
N-[[(1S,5S,6R,7R)-3-(furan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide
CID 154817277

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (CID 155494774) is N-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is CCc1cc(CN2C[C@@H]3[C@H](CNC(=O)c4ccccc4)[C@H]4CC[C@]3(C2)O4)on1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The InChIKey is CBDNTVCRTWHTMG-GPQLQYNLSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-2-16-10-17(28-24-16)12-25-13-19-18(20-8-9-22(19,14-25)27-20)11-23-21(26)15-6-4-3-5-7-15/h3-7,10,18-20H,2,8-9,11-14H2,1H3,(H,23,26)/t18-,19+,20+,22+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
N-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide has a molecular weight of 381.48 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is sourced from PubChem (CID 155494774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).