N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide

C21H28FNO2 — CID 110134171

IUPACN-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4F)OCCC31C2
InChIInChI=1S/C21H28FNO2/c1-4-17(24)23-19-20(2,3)13-11-15-18(14-7-5-6-8-16(14)22)25-10-9-21(15,19)12-13/h5-8,13,15,18-19H,4,9-12H2,1-3H3,(H,23,24)/t13-,15-,18-,19+,21?/m1/s1
InChIKeyFOWHBYNNSLOXCP-FRWWGHBHSA-N
MW345.46 g/mol
LogP4.23
Rot. Bonds3

About N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide

N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (PubChem CID 110134171) has the molecular formula C21H28FNO2 and a molecular weight of 345.46 g/mol. Its IUPAC name is N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
PubChem CID110134171
Molecular FormulaC21H28FNO2
Molecular Weight345.46 g/mol
Exact Mass345.21
IUPAC NameN-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4F)OCCC31C2
InChIInChI=1S/C21H28FNO2/c1-4-17(24)23-19-20(2,3)13-11-15-18(14-7-5-6-8-16(14)22)25-10-9-21(15,19)12-13/h5-8,13,15,18-19H,4,9-12H2,1-3H3,(H,23,24)/t13-,15-,18-,19+,21?/m1/s1
InChIKeyFOWHBYNNSLOXCP-FRWWGHBHSA-N
XLogP4.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The IUPAC name of N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (CID 110134171) is N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.
What is the SMILES notation for N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The canonical SMILES for N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is CCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4F)OCCC31C2.
What is the InChIKey of N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The InChIKey is FOWHBYNNSLOXCP-FRWWGHBHSA-N. The full InChI is InChI=1S/C21H28FNO2/c1-4-17(24)23-19-20(2,3)13-11-15-18(14-7-5-6-8-16(14)22)25-10-9-21(15,19)12-13/h5-8,13,15,18-19H,4,9-12H2,1-3H3,(H,23,24)/t13-,15-,18-,19+,21?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide has a molecular weight of 345.46 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is sourced from PubChem (CID 110134171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).