(3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide

C21H33FN2O — CID 137435951

IUPAC(3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide
SMILESC[C@]12CC3CC(C(=O)N[C@@H]4CN5CCC4CC5)(C1)C[C@@](CCF)(C3)C2
InChIInChI=1S/C21H33FN2O/c1-19-8-15-9-20(12-19,4-5-22)14-21(10-15,13-19)18(25)23-17-11-24-6-2-16(17)3-7-24/h15-17H,2-14H2,1H3,(H,23,25)/t15?,17-,19-,20+,21?/m1/s1
InChIKeyMWLWNFXQDZVRNM-MMQMDBNWSA-N
MW348.51 g/mol
LogP3.53
Rot. Bonds4

About (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide

(3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide (PubChem CID 137435951) has the molecular formula C21H33FN2O and a molecular weight of 348.51 g/mol. Its IUPAC name is (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide
PubChem CID137435951
Molecular FormulaC21H33FN2O
Molecular Weight348.51 g/mol
Exact Mass348.26
IUPAC Name(3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide
SMILESC[C@]12CC3CC(C(=O)N[C@@H]4CN5CCC4CC5)(C1)C[C@@](CCF)(C3)C2
InChIInChI=1S/C21H33FN2O/c1-19-8-15-9-20(12-19,4-5-22)14-21(10-15,13-19)18(25)23-17-11-24-6-2-16(17)3-7-24/h15-17H,2-14H2,1H3,(H,23,25)/t15?,17-,19-,20+,21?/m1/s1
InChIKeyMWLWNFXQDZVRNM-MMQMDBNWSA-N
XLogP3.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide?
The IUPAC name of (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide (CID 137435951) is (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide.
What is the SMILES notation for (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide?
The canonical SMILES for (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide is C[C@]12CC3CC(C(=O)N[C@@H]4CN5CCC4CC5)(C1)C[C@@](CCF)(C3)C2.
What is the InChIKey of (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide?
The InChIKey is MWLWNFXQDZVRNM-MMQMDBNWSA-N. The full InChI is InChI=1S/C21H33FN2O/c1-19-8-15-9-20(12-19,4-5-22)14-21(10-15,13-19)18(25)23-17-11-24-6-2-16(17)3-7-24/h15-17H,2-14H2,1H3,(H,23,25)/t15?,17-,19-,20+,21?/m1/s1.
What are the key properties of (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide?
(3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide has a molecular weight of 348.51 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide is sourced from PubChem (CID 137435951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).