[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate

C22H25FN2O4 — CID 98173341

IUPAC[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
SMILESN#CCCN(C(=O)COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O4/c23-17-2-4-18(5-3-17)25(7-1-6-24)19(26)13-29-20(27)21-9-15-8-16(10-21)12-22(28,11-15)14-21/h2-5,15-16,28H,1,7-14H2/t15-,16-,21?,22?/m0/s1
InChIKeyQOHZWBSOKAGNFK-TUKZGULFSA-N
MW400.45 g/mol
LogP2.95
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate (PubChem CID 98173341) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
PubChem CID98173341
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
SMILESN#CCCN(C(=O)COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O4/c23-17-2-4-18(5-3-17)25(7-1-6-24)19(26)13-29-20(27)21-9-15-8-16(10-21)12-22(28,11-15)14-21/h2-5,15-16,28H,1,7-14H2/t15-,16-,21?,22?/m0/s1
InChIKeyQOHZWBSOKAGNFK-TUKZGULFSA-N
XLogP2.95
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate (CID 98173341) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate is N#CCCN(C(=O)COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)c1ccc(F)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is QOHZWBSOKAGNFK-TUKZGULFSA-N. The full InChI is InChI=1S/C22H25FN2O4/c23-17-2-4-18(5-3-17)25(7-1-6-24)19(26)13-29-20(27)21-9-15-8-16(10-21)12-22(28,11-15)14-21/h2-5,15-16,28H,1,7-14H2/t15-,16-,21?,22?/m0/s1.
What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 98173341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).