N-[(4-fluorophenyl)methyl]-N'-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]oxamide

About N-[(4-fluorophenyl)methyl]-N'-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]oxamide

N-[(4-fluorophenyl)methyl]-N'-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]oxamide (PubChem CID 51468128) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N'-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]oxamide.

Molecular Properties

Compound Name	N-[(4-fluorophenyl)methyl]-N'-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]oxamide
PubChem CID	51468128
Molecular Formula	C21H20FN3O3
Molecular Weight	381.41 g/mol
Exact Mass	381.15
IUPAC Name	N-[(4-fluorophenyl)methyl]-N'-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]oxamide
SMILES	C[C@H]1C(=O)N2CCCc3cc(NC(=O)C(=O)NCc4ccc(F)cc4)cc1c32
InChI	InChI=1S/C21H20FN3O3/c1-12-17-10-16(9-14-3-2-8-25(18(14)17)21(12)28)24-20(27)19(26)23-11-13-4-6-15(22)7-5-13/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,23,26)(H,24,27)/t12-/m1/s1
InChIKey	HTFMKWIHYQREBG-GFCCVEGCSA-N
XLogP	2.48
TPSA	78.51 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.41
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N'-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]oxamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-N'-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]oxamide (CID 51468128) is N-[(4-fluorophenyl)methyl]-N'-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]oxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N'-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]oxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-N'-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]oxamide is C[C@H]1C(=O)N2CCCc3cc(NC(=O)C(=O)NCc4ccc(F)cc4)cc1c32.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-N'-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]oxamide?

The InChIKey is HTFMKWIHYQREBG-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-12-17-10-16(9-14-3-2-8-25(18(14)17)21(12)28)24-20(27)19(26)23-11-13-4-6-15(22)7-5-13/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,23,26)(H,24,27)/t12-/m1/s1.

What are the key properties of N-[(4-fluorophenyl)methyl]-N'-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]oxamide?

N-[(4-fluorophenyl)methyl]-N'-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]oxamide has a molecular weight of 381.41 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-N'-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]oxamide is sourced from PubChem (CID 51468128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).