N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide

C22H28FN3O4 — CID 7910855

IUPACN-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
SMILESC[C@H](Oc1ccccc1F)C(=O)NNC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28FN3O4/c1-13(30-18-5-3-2-4-17(18)23)20(28)26-25-19(27)12-24-21(29)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,13-16H,6-12H2,1H3,(H,24,29)(H,25,27)(H,26,28)/t13-,14?,15?,16?,22?/m0/s1
InChIKeyAIEPQNISZQFLIL-QRYOHXEKSA-N
MW417.48 g/mol
LogP2.07
Rot. Bonds6

About N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide

N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 7910855) has the molecular formula C22H28FN3O4 and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID7910855
Molecular FormulaC22H28FN3O4
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC NameN-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
SMILESC[C@H](Oc1ccccc1F)C(=O)NNC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28FN3O4/c1-13(30-18-5-3-2-4-17(18)23)20(28)26-25-19(27)12-24-21(29)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,13-16H,6-12H2,1H3,(H,24,29)(H,25,27)(H,26,28)/t13-,14?,15?,16?,22?/m0/s1
InChIKeyAIEPQNISZQFLIL-QRYOHXEKSA-N
XLogP2.07
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide (CID 7910855) is N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide is C[C@H](Oc1ccccc1F)C(=O)NNC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is AIEPQNISZQFLIL-QRYOHXEKSA-N. The full InChI is InChI=1S/C22H28FN3O4/c1-13(30-18-5-3-2-4-17(18)23)20(28)26-25-19(27)12-24-21(29)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,13-16H,6-12H2,1H3,(H,24,29)(H,25,27)(H,26,28)/t13-,14?,15?,16?,22?/m0/s1.
What are the key properties of N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 7910855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).