N-(5-formyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C20H24N2O3 — CID 88612961

IUPACN-(5-formyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESO=CC12CC3CC(C1)C(NC(=O)N1CCOc4ccccc41)C(C3)C2
InChIInChI=1S/C20H24N2O3/c23-12-20-9-13-7-14(10-20)18(15(8-13)11-20)21-19(24)22-5-6-25-17-4-2-1-3-16(17)22/h1-4,12-15,18H,5-11H2,(H,21,24)
InChIKeyWOOOBDXMJAKFNG-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.99
Rot. Bonds2

About N-(5-formyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide

N-(5-formyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 88612961) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is N-(5-formyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound NameN-(5-formyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID88612961
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC NameN-(5-formyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESO=CC12CC3CC(C1)C(NC(=O)N1CCOc4ccccc41)C(C3)C2
InChIInChI=1S/C20H24N2O3/c23-12-20-9-13-7-14(10-20)18(15(8-13)11-20)21-19(24)22-5-6-25-17-4-2-1-3-16(17)22/h1-4,12-15,18H,5-11H2,(H,21,24)
InChIKeyWOOOBDXMJAKFNG-UHFFFAOYSA-N
XLogP2.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-formyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of N-(5-formyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 88612961) is N-(5-formyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for N-(5-formyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for N-(5-formyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide is O=CC12CC3CC(C1)C(NC(=O)N1CCOc4ccccc41)C(C3)C2.
What is the InChIKey of N-(5-formyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is WOOOBDXMJAKFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-12-20-9-13-7-14(10-20)18(15(8-13)11-20)21-19(24)22-5-6-25-17-4-2-1-3-16(17)22/h1-4,12-15,18H,5-11H2,(H,21,24).
What are the key properties of N-(5-formyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
N-(5-formyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 340.42 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-formyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 88612961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).