N-[(2S)-1-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide

C22H28FN3O4 — CID 9323563

IUPACN-[(2S)-1-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NNC(=O)COc1ccccc1F
InChIInChI=1S/C22H28FN3O4/c1-13(20(28)26-25-19(27)12-30-18-5-3-2-4-17(18)23)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
InChIKeyWDPWDZCVMAUSLH-QRYOHXEKSA-N
MW417.48 g/mol
LogP2.07
Rot. Bonds6

About N-[(2S)-1-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide

N-[(2S)-1-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide (PubChem CID 9323563) has the molecular formula C22H28FN3O4 and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[(2S)-1-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide
PubChem CID9323563
Molecular FormulaC22H28FN3O4
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC NameN-[(2S)-1-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NNC(=O)COc1ccccc1F
InChIInChI=1S/C22H28FN3O4/c1-13(20(28)26-25-19(27)12-30-18-5-3-2-4-17(18)23)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
InChIKeyWDPWDZCVMAUSLH-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-[(2S)-1-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2S)-1-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide (CID 9323563) is N-[(2S)-1-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide is C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NNC(=O)COc1ccccc1F.
What is the InChIKey of N-[(2S)-1-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide?
The InChIKey is WDPWDZCVMAUSLH-QRYOHXEKSA-N. The full InChI is InChI=1S/C22H28FN3O4/c1-13(20(28)26-25-19(27)12-30-18-5-3-2-4-17(18)23)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-[(2S)-1-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide?
N-[(2S)-1-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]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-[(2S)-1-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 9323563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).