N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide

C20H26N2O2 — CID 110639695

IUPACN-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide
SMILESCN1CCOc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21
InChIInChI=1S/C20H26N2O2/c1-22-4-5-24-18-9-16(2-3-17(18)22)21-19(23)20-10-13-6-14(11-20)8-15(7-13)12-20/h2-3,9,13-15H,4-8,10-12H2,1H3,(H,21,23)
InChIKeyKYXULDGDXVZEIS-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.67
Rot. Bonds2

About N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide

N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide (PubChem CID 110639695) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide
PubChem CID110639695
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC NameN-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide
SMILESCN1CCOc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21
InChIInChI=1S/C20H26N2O2/c1-22-4-5-24-18-9-16(2-3-17(18)22)21-19(23)20-10-13-6-14(11-20)8-15(7-13)12-20/h2-3,9,13-15H,4-8,10-12H2,1H3,(H,21,23)
InChIKeyKYXULDGDXVZEIS-UHFFFAOYSA-N
XLogP3.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide
CID 110413146
N-(2,3-dihydro-1,4-benzodioxin-6-yl)adamantane-1-carboxamide
CID 2862065
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide
CID 40886831
4-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 110412576
N-(1-acetyl-2,3-dihydroindol-5-yl)adamantane-1-carboxamide
CID 17467776
3,4-dimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 110412589
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide
CID 4146220
2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 110412580
3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 110412575
N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]adamantane-1-carboxamide
CID 7687446
2-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)propanamide
CID 110639526
3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 155143635

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide?
The IUPAC name of N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide (CID 110639695) is N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide is CN1CCOc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21.
What is the InChIKey of N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide?
The InChIKey is KYXULDGDXVZEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-22-4-5-24-18-9-16(2-3-17(18)22)21-19(23)20-10-13-6-14(11-20)8-15(7-13)12-20/h2-3,9,13-15H,4-8,10-12H2,1H3,(H,21,23).
What are the key properties of N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide?
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide has a molecular weight of 326.44 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide is sourced from PubChem (CID 110639695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).