N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide

C21H28FNO3 — CID 124992997

IUPACN-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCOc1cccc(F)c1[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@@H]3NC(C)=O
InChIInChI=1S/C21H28FNO3/c1-12(24)23-19-20(2,3)13-10-14-18(26-9-8-21(14,19)11-13)17-15(22)6-5-7-16(17)25-4/h5-7,13-14,18-19H,8-11H2,1-4H3,(H,23,24)/t13-,14-,18+,19+,21-/m1/s1
InChIKeyPUMXPYAGLYJPSM-NPUWGXQJSA-N
MW361.46 g/mol
LogP3.85
Rot. Bonds3

About N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide

N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (PubChem CID 124992997) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
PubChem CID124992997
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC NameN-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCOc1cccc(F)c1[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@@H]3NC(C)=O
InChIInChI=1S/C21H28FNO3/c1-12(24)23-19-20(2,3)13-10-14-18(26-9-8-21(14,19)11-13)17-15(22)6-5-7-16(17)25-4/h5-7,13-14,18-19H,8-11H2,1-4H3,(H,23,24)/t13-,14-,18+,19+,21-/m1/s1
InChIKeyPUMXPYAGLYJPSM-NPUWGXQJSA-N
XLogP3.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The IUPAC name of N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (CID 124992997) is N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.
What is the SMILES notation for N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The canonical SMILES for N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is COc1cccc(F)c1[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@@H]3NC(C)=O.
What is the InChIKey of N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The InChIKey is PUMXPYAGLYJPSM-NPUWGXQJSA-N. The full InChI is InChI=1S/C21H28FNO3/c1-12(24)23-19-20(2,3)13-10-14-18(26-9-8-21(14,19)11-13)17-15(22)6-5-7-16(17)25-4/h5-7,13-14,18-19H,8-11H2,1-4H3,(H,23,24)/t13-,14-,18+,19+,21-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide has a molecular weight of 361.46 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is sourced from PubChem (CID 124992997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).