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

C23H28FN3O3 — CID 87440626

IUPAC4-[[1-(cyanoamino)-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(OCc1ccccc1F)/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N
InChIInChI=1S/C23H28FN3O3/c1-22(2,30-12-15-5-3-4-6-18(15)24)20(26-13-25)27-19-16-7-14-8-17(19)11-23(9-14,10-16)21(28)29/h3-6,14,16-17,19H,7-12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyMTEZWBZYIPZARH-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.87
Rot. Bonds6

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

4-[[1-(cyanoamino)-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87440626) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
PubChem CID87440626
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name4-[[1-(cyanoamino)-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(OCc1ccccc1F)/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N
InChIInChI=1S/C23H28FN3O3/c1-22(2,30-12-15-5-3-4-6-18(15)24)20(26-13-25)27-19-16-7-14-8-17(19)11-23(9-14,10-16)21(28)29/h3-6,14,16-17,19H,7-12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyMTEZWBZYIPZARH-UHFFFAOYSA-N
XLogP3.87
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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-(cyanoamino)-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(cyanoamino)-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid (CID 87440626) is 4-[[1-(cyanoamino)-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(cyanoamino)-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid is CC(C)(OCc1ccccc1F)/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N.
What is the InChIKey of 4-[[1-(cyanoamino)-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is MTEZWBZYIPZARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-22(2,30-12-15-5-3-4-6-18(15)24)20(26-13-25)27-19-16-7-14-8-17(19)11-23(9-14,10-16)21(28)29/h3-6,14,16-17,19H,7-12H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 4-[[1-(cyanoamino)-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
4-[[1-(cyanoamino)-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 413.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87440626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).