8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide

C34H25N5O5S — CID 158654357

IUPAC8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide
SMILESNc1ccc2c(c1)C(=O)Nc1ccccc1O2.O=C(NC(=S)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2)c1ccccc1
InChIInChI=1S/C21H15N3O3S.C13H10N2O2/c25-19(13-6-2-1-3-7-13)24-21(28)22-14-10-11-17-15(12-14)20(26)23-16-8-4-5-9-18(16)27-17;14-8-5-6-11-9(7-8)13(16)15-10-3-1-2-4-12(10)17-11/h1-12H,(H,23,26)(H2,22,24,25,28);1-7H,14H2,(H,15,16)
InChIKeyIBYFQWYIUGUCQZ-UHFFFAOYSA-N
MW615.67 g/mol
LogP6.80
Rot. Bonds2

About 8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide

8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide (PubChem CID 158654357) has the molecular formula C34H25N5O5S and a molecular weight of 615.67 g/mol. Its IUPAC name is 8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide
PubChem CID158654357
Molecular FormulaC34H25N5O5S
Molecular Weight615.67 g/mol
Exact Mass615.16
IUPAC Name8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide
SMILESNc1ccc2c(c1)C(=O)Nc1ccccc1O2.O=C(NC(=S)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2)c1ccccc1
InChIInChI=1S/C21H15N3O3S.C13H10N2O2/c25-19(13-6-2-1-3-7-13)24-21(28)22-14-10-11-17-15(12-14)20(26)23-16-8-4-5-9-18(16)27-17;14-8-5-6-11-9(7-8)13(16)15-10-3-1-2-4-12(10)17-11/h1-12H,(H,23,26)(H2,22,24,25,28);1-7H,14H2,(H,15,16)
InChIKeyIBYFQWYIUGUCQZ-UHFFFAOYSA-N
XLogP6.80
TPSA143.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.67
LogP ≤ 56.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide?
The IUPAC name of 8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide (CID 158654357) is 8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide.
What is the SMILES notation for 8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide?
The canonical SMILES for 8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide is Nc1ccc2c(c1)C(=O)Nc1ccccc1O2.O=C(NC(=S)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2)c1ccccc1.
What is the InChIKey of 8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide?
The InChIKey is IBYFQWYIUGUCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S.C13H10N2O2/c25-19(13-6-2-1-3-7-13)24-21(28)22-14-10-11-17-15(12-14)20(26)23-16-8-4-5-9-18(16)27-17;14-8-5-6-11-9(7-8)13(16)15-10-3-1-2-4-12(10)17-11/h1-12H,(H,23,26)(H2,22,24,25,28);1-7H,14H2,(H,15,16).
What are the key properties of 8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide?
8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide has a molecular weight of 615.67 g/mol, XLogP of 6.80, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide is sourced from PubChem (CID 158654357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).