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

C21H28F2N2O2 — CID 155493135

IUPACN-[[(1S,5S,6R,7R)-3-(2,2-dimethylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-difluorobenzamide
SMILESCC(C)(C)CN1C[C@@H]2[C@H](CNC(=O)c3cc(F)ccc3F)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C21H28F2N2O2/c1-20(2,3)11-25-10-16-15(18-6-7-21(16,12-25)27-18)9-24-19(26)14-8-13(22)4-5-17(14)23/h4-5,8,15-16,18H,6-7,9-12H2,1-3H3,(H,24,26)/t15-,16+,18+,21+/m0/s1
InChIKeyJCNXZOXPFYPBMH-LTVCHDBBSA-N
MW378.46 g/mol
LogP3.22
Rot. Bonds4

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

N-[[(1S,5S,6R,7R)-3-(2,2-dimethylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-difluorobenzamide (PubChem CID 155493135) has the molecular formula C21H28F2N2O2 and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(2,2-dimethylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(2,2-dimethylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-difluorobenzamide
PubChem CID155493135
Molecular FormulaC21H28F2N2O2
Molecular Weight378.46 g/mol
Exact Mass378.21
IUPAC NameN-[[(1S,5S,6R,7R)-3-(2,2-dimethylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-difluorobenzamide
SMILESCC(C)(C)CN1C[C@@H]2[C@H](CNC(=O)c3cc(F)ccc3F)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C21H28F2N2O2/c1-20(2,3)11-25-10-16-15(18-6-7-21(16,12-25)27-18)9-24-19(26)14-8-13(22)4-5-17(14)23/h4-5,8,15-16,18H,6-7,9-12H2,1-3H3,(H,24,26)/t15-,16+,18+,21+/m0/s1
InChIKeyJCNXZOXPFYPBMH-LTVCHDBBSA-N
XLogP3.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-propanoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155492898
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
4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 154818591
N-[[(1S,5S,6R,7R)-3-[(4-chlorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide
CID 155494110
N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
CID 155509379
N-[[(1S,5S,6R,7R)-3-(2,2-dimethylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-fluoropyridine-3-carboxamide
CID 155499690
2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
CID 155504049
3-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-4-carboxamide;formic acid
CID 155937894
N-[[(1S,5S,6R,7R)-3-(2-ethoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-difluorobenzamide;formic acid
CID 155938353
2-cyclopropyl-N-[[(1S,5S,6R,7R)-3-[(4-fluoro-3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
CID 154817906
N-[[(1S,5S,6R,7R)-3-cyclopentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-difluorobenzamide
CID 155499115

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(2,2-dimethylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-difluorobenzamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(2,2-dimethylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-difluorobenzamide (CID 155493135) is N-[[(1S,5S,6R,7R)-3-(2,2-dimethylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(2,2-dimethylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-difluorobenzamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(2,2-dimethylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-difluorobenzamide is CC(C)(C)CN1C[C@@H]2[C@H](CNC(=O)c3cc(F)ccc3F)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(2,2-dimethylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-difluorobenzamide?
The InChIKey is JCNXZOXPFYPBMH-LTVCHDBBSA-N. The full InChI is InChI=1S/C21H28F2N2O2/c1-20(2,3)11-25-10-16-15(18-6-7-21(16,12-25)27-18)9-24-19(26)14-8-13(22)4-5-17(14)23/h4-5,8,15-16,18H,6-7,9-12H2,1-3H3,(H,24,26)/t15-,16+,18+,21+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(2,2-dimethylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-difluorobenzamide?
N-[[(1S,5S,6R,7R)-3-(2,2-dimethylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-difluorobenzamide has a molecular weight of 378.46 g/mol, XLogP of 3.22, 4 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-(2,2-dimethylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-difluorobenzamide is sourced from PubChem (CID 155493135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).