2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

C21H27N3O3 — CID 23328056

IUPAC2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)CN1C(=O)CCOc3ccccc31)C2
InChIInChI=1S/C21H27N3O3/c1-20(2)14-8-10-21(20,3)17(12-14)22-23-18(25)13-24-15-6-4-5-7-16(15)27-11-9-19(24)26/h4-7,14H,8-13H2,1-3H3,(H,23,25)/b22-17+/t14-,21-/m1/s1
InChIKeyZEVZULQMKCALBR-WZLBSSIKSA-N
MW369.47 g/mol
LogP3.12
Rot. Bonds3

About 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (PubChem CID 23328056) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.

Molecular Properties

Compound Name2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
PubChem CID23328056
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)CN1C(=O)CCOc3ccccc31)C2
InChIInChI=1S/C21H27N3O3/c1-20(2)14-8-10-21(20,3)17(12-14)22-23-18(25)13-24-15-6-4-5-7-16(15)27-11-9-19(24)26/h4-7,14H,8-13H2,1-3H3,(H,23,25)/b22-17+/t14-,21-/m1/s1
InChIKeyZEVZULQMKCALBR-WZLBSSIKSA-N
XLogP3.12
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
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-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The IUPAC name of 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (CID 23328056) is 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.
What is the SMILES notation for 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The canonical SMILES for 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(E)-[(1S,4R)-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)CN1C(=O)CCOc3ccccc31)C2.
What is the InChIKey of 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The InChIKey is ZEVZULQMKCALBR-WZLBSSIKSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-20(2)14-8-10-21(20,3)17(12-14)22-23-18(25)13-24-15-6-4-5-7-16(15)27-11-9-19(24)26/h4-7,14H,8-13H2,1-3H3,(H,23,25)/b22-17+/t14-,21-/m1/s1.
What are the key properties of 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide has a molecular weight of 369.47 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is sourced from PubChem (CID 23328056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).