2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

C20H25N3O3 — CID 9371918

IUPAC2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCC1(C)[C@H]2CC[C@]1(C)/C(=N/NC(=O)C[C@H]1Oc3ccccc3NC1=O)C2
InChIInChI=1S/C20H25N3O3/c1-19(2)12-8-9-20(19,3)16(10-12)22-23-17(24)11-15-18(25)21-13-6-4-5-7-14(13)26-15/h4-7,12,15H,8-11H2,1-3H3,(H,21,25)(H,23,24)/b22-16+/t12-,15+,20+/m0/s1
InChIKeyWFYQYORCVCATFF-OSHOAJSKSA-N
MW355.44 g/mol
LogP3.09
Rot. Bonds3

About 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (PubChem CID 9371918) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.

Molecular Properties

Compound Name2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
PubChem CID9371918
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCC1(C)[C@H]2CC[C@]1(C)/C(=N/NC(=O)C[C@H]1Oc3ccccc3NC1=O)C2
InChIInChI=1S/C20H25N3O3/c1-19(2)12-8-9-20(19,3)16(10-12)22-23-17(24)11-15-18(25)21-13-6-4-5-7-14(13)26-15/h4-7,12,15H,8-11H2,1-3H3,(H,21,25)(H,23,24)/b22-16+/t12-,15+,20+/m0/s1
InChIKeyWFYQYORCVCATFF-OSHOAJSKSA-N
XLogP3.09
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The IUPAC name of 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (CID 9371918) is 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.
What is the SMILES notation for 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The canonical SMILES for 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is CC1(C)[C@H]2CC[C@]1(C)/C(=N/NC(=O)C[C@H]1Oc3ccccc3NC1=O)C2.
What is the InChIKey of 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The InChIKey is WFYQYORCVCATFF-OSHOAJSKSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-19(2)12-8-9-20(19,3)16(10-12)22-23-17(24)11-15-18(25)21-13-6-4-5-7-14(13)26-15/h4-7,12,15H,8-11H2,1-3H3,(H,21,25)(H,23,24)/b22-16+/t12-,15+,20+/m0/s1.
What are the key properties of 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide has a molecular weight of 355.44 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is sourced from PubChem (CID 9371918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).