[(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino] benzoate

C22H17N3O3 — CID 57037687

IUPAC[(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino] benzoate
SMILESNC(=O)N1c2ccccc2CC(=NOC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C22H17N3O3/c23-22(27)25-19-12-6-4-10-16(19)14-18(17-11-5-7-13-20(17)25)24-28-21(26)15-8-2-1-3-9-15/h1-13H,14H2,(H2,23,27)
InChIKeyXSDOVMBWEJNGHC-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.02
Rot. Bonds2

About [(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino] benzoate

[(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino] benzoate (PubChem CID 57037687) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is [(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino] benzoate.

Molecular Properties

Compound Name[(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino] benzoate
PubChem CID57037687
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name[(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino] benzoate
SMILESNC(=O)N1c2ccccc2CC(=NOC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C22H17N3O3/c23-22(27)25-19-12-6-4-10-16(19)14-18(17-11-5-7-13-20(17)25)24-28-21(26)15-8-2-1-3-9-15/h1-13H,14H2,(H2,23,27)
InChIKeyXSDOVMBWEJNGHC-UHFFFAOYSA-N
XLogP4.02
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino] benzoate?
The IUPAC name of [(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino] benzoate (CID 57037687) is [(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino] benzoate.
What is the SMILES notation for [(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino] benzoate?
The canonical SMILES for [(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino] benzoate is NC(=O)N1c2ccccc2CC(=NOC(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of [(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino] benzoate?
The InChIKey is XSDOVMBWEJNGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c23-22(27)25-19-12-6-4-10-16(19)14-18(17-11-5-7-13-20(17)25)24-28-21(26)15-8-2-1-3-9-15/h1-13H,14H2,(H2,23,27).
What are the key properties of [(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino] benzoate?
[(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino] benzoate has a molecular weight of 371.40 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino] benzoate is sourced from PubChem (CID 57037687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).