N-[3-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide

C22H28FN3O4 — CID 8636136

IUPACN-[3-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
SMILESO=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)NNC(=O)COc1ccccc1F
InChIInChI=1S/C22H28FN3O4/c23-17-3-1-2-4-18(17)30-13-20(28)26-25-19(27)5-6-24-21(29)22-10-14-7-15(11-22)9-16(8-14)12-22/h1-4,14-16H,5-13H2,(H,24,29)(H,25,27)(H,26,28)
InChIKeySNRXUWBBEMYVKX-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.07
Rot. Bonds7

About N-[3-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide

N-[3-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 8636136) has the molecular formula C22H28FN3O4 and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[3-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
PubChem CID8636136
Molecular FormulaC22H28FN3O4
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC NameN-[3-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
SMILESO=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)NNC(=O)COc1ccccc1F
InChIInChI=1S/C22H28FN3O4/c23-17-3-1-2-4-18(17)30-13-20(28)26-25-19(27)5-6-24-21(29)22-10-14-7-15(11-22)9-16(8-14)12-22/h1-4,14-16H,5-13H2,(H,24,29)(H,25,27)(H,26,28)
InChIKeySNRXUWBBEMYVKX-UHFFFAOYSA-N
XLogP2.07
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
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-[3-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide (CID 8636136) is N-[3-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide is O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)NNC(=O)COc1ccccc1F.
What is the InChIKey of N-[3-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is SNRXUWBBEMYVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4/c23-17-3-1-2-4-18(17)30-13-20(28)26-25-19(27)5-6-24-21(29)22-10-14-7-15(11-22)9-16(8-14)12-22/h1-4,14-16H,5-13H2,(H,24,29)(H,25,27)(H,26,28).
What are the key properties of N-[3-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide?
N-[3-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 8636136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).