N-(1-adamantyl)-2-oxochromene-3-carboxamide

C20H21NO3 — CID 3454225

IUPACN-(1-adamantyl)-2-oxochromene-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H21NO3/c22-18(16-8-15-3-1-2-4-17(15)24-19(16)23)21-20-9-12-5-13(10-20)7-14(6-12)11-20/h1-4,8,12-14H,5-7,9-11H2,(H,21,22)
InChIKeyRNVMLDGUWSDJOJ-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.49
Rot. Bonds2

About N-(1-adamantyl)-2-oxochromene-3-carboxamide

N-(1-adamantyl)-2-oxochromene-3-carboxamide (PubChem CID 3454225) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is N-(1-adamantyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-oxochromene-3-carboxamide
PubChem CID3454225
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC NameN-(1-adamantyl)-2-oxochromene-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H21NO3/c22-18(16-8-15-3-1-2-4-17(15)24-19(16)23)21-20-9-12-5-13(10-20)7-14(6-12)11-20/h1-4,8,12-14H,5-7,9-11H2,(H,21,22)
InChIKeyRNVMLDGUWSDJOJ-UHFFFAOYSA-N
XLogP3.49
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-2-oxochromene-3-carboxamide (CID 3454225) is N-(1-adamantyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-2-oxochromene-3-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2oc1=O.
What is the InChIKey of N-(1-adamantyl)-2-oxochromene-3-carboxamide?
The InChIKey is RNVMLDGUWSDJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c22-18(16-8-15-3-1-2-4-17(15)24-19(16)23)21-20-9-12-5-13(10-20)7-14(6-12)11-20/h1-4,8,12-14H,5-7,9-11H2,(H,21,22).
What are the key properties of N-(1-adamantyl)-2-oxochromene-3-carboxamide?
N-(1-adamantyl)-2-oxochromene-3-carboxamide has a molecular weight of 323.39 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 3454225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).