4-[[1-amino-3-cyano-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid

C23H28FN3O3 — CID 91362243

IUPAC4-[[1-amino-3-cyano-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(CC#N)(OCc1ccccc1F)/C(N)=N/C1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C23H28FN3O3/c1-22(6-7-25,30-13-15-4-2-3-5-18(15)24)20(26)27-19-16-8-14-9-17(19)12-23(10-14,11-16)21(28)29/h2-5,14,16-17,19H,6,8-13H2,1H3,(H2,26,27)(H,28,29)
InChIKeyGUBDLBPKRVYPEX-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.65
Rot. Bonds7

About 4-[[1-amino-3-cyano-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid

4-[[1-amino-3-cyano-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid (PubChem CID 91362243) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is 4-[[1-amino-3-cyano-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-amino-3-cyano-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
PubChem CID91362243
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name4-[[1-amino-3-cyano-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(CC#N)(OCc1ccccc1F)/C(N)=N/C1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C23H28FN3O3/c1-22(6-7-25,30-13-15-4-2-3-5-18(15)24)20(26)27-19-16-8-14-9-17(19)12-23(10-14,11-16)21(28)29/h2-5,14,16-17,19H,6,8-13H2,1H3,(H2,26,27)(H,28,29)
InChIKeyGUBDLBPKRVYPEX-UHFFFAOYSA-N
XLogP3.65
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-amino-3-cyano-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-amino-3-cyano-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid (CID 91362243) is 4-[[1-amino-3-cyano-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-amino-3-cyano-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-amino-3-cyano-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid is CC(CC#N)(OCc1ccccc1F)/C(N)=N/C1C2CC3CC1CC(C(=O)O)(C3)C2.
What is the InChIKey of 4-[[1-amino-3-cyano-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is GUBDLBPKRVYPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-22(6-7-25,30-13-15-4-2-3-5-18(15)24)20(26)27-19-16-8-14-9-17(19)12-23(10-14,11-16)21(28)29/h2-5,14,16-17,19H,6,8-13H2,1H3,(H2,26,27)(H,28,29).
What are the key properties of 4-[[1-amino-3-cyano-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
4-[[1-amino-3-cyano-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 413.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-amino-3-cyano-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 91362243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).