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

C21H20FN3O3 — CID 7384488

IUPACN-[2-(4-fluorophenyl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESO=C(NCCc1ccc(F)cc1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C21H20FN3O3/c22-16-5-3-13(4-6-16)7-8-23-20(27)21(28)24-17-10-14-2-1-9-25-18(26)12-15(11-17)19(14)25/h3-6,10-11H,1-2,7-9,12H2,(H,23,27)(H,24,28)
InChIKeyRFPZJLSWPQKBCX-UHFFFAOYSA-N
MW381.41 g/mol
LogP1.96
Rot. Bonds4

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

N-[2-(4-fluorophenyl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (PubChem CID 7384488) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
PubChem CID7384488
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESO=C(NCCc1ccc(F)cc1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C21H20FN3O3/c22-16-5-3-13(4-6-16)7-8-23-20(27)21(28)24-17-10-14-2-1-9-25-18(26)12-15(11-17)19(14)25/h3-6,10-11H,1-2,7-9,12H2,(H,23,27)(H,24,28)
InChIKeyRFPZJLSWPQKBCX-UHFFFAOYSA-N
XLogP1.96
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823284
N-(2-morpholin-4-ium-4-ylethyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 7384489
N-(3-hydroxypropyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 18578029
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
2-(4-chlorophenyl)-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)acetamide
CID 7384422
N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentanamide
CID 7526529
N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823321
N-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 97106397
3,4-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzamide
CID 7384436
N-(4-ethylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384310
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 121134376
N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 121109844

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (CID 7384488) is N-[2-(4-fluorophenyl)ethyl]-N'-(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-[2-(4-fluorophenyl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is O=C(NCCc1ccc(F)cc1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The InChIKey is RFPZJLSWPQKBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c22-16-5-3-13(4-6-16)7-8-23-20(27)21(28)24-17-10-14-2-1-9-25-18(26)12-15(11-17)19(14)25/h3-6,10-11H,1-2,7-9,12H2,(H,23,27)(H,24,28).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
N-[2-(4-fluorophenyl)ethyl]-N'-(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 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is sourced from PubChem (CID 7384488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).