4-[4-(4-methoxyanilino)butyl]-3-phenyl-1,4-benzoxazepin-5-one

C26H26N2O3 — CID 155805378

IUPAC4-[4-(4-methoxyanilino)butyl]-3-phenyl-1,4-benzoxazepin-5-one
SMILESCOc1ccc(NCCCCN2C(=O)c3ccccc3OC=C2c2ccccc2)cc1
InChIInChI=1S/C26H26N2O3/c1-30-22-15-13-21(14-16-22)27-17-7-8-18-28-24(20-9-3-2-4-10-20)19-31-25-12-6-5-11-23(25)26(28)29/h2-6,9-16,19,27H,7-8,17-18H2,1H3
InChIKeyBLCVGFCJQIIVNL-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.42
Rot. Bonds8

About 4-[4-(4-methoxyanilino)butyl]-3-phenyl-1,4-benzoxazepin-5-one

4-[4-(4-methoxyanilino)butyl]-3-phenyl-1,4-benzoxazepin-5-one (PubChem CID 155805378) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[4-(4-methoxyanilino)butyl]-3-phenyl-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[4-(4-methoxyanilino)butyl]-3-phenyl-1,4-benzoxazepin-5-one
PubChem CID155805378
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name4-[4-(4-methoxyanilino)butyl]-3-phenyl-1,4-benzoxazepin-5-one
SMILESCOc1ccc(NCCCCN2C(=O)c3ccccc3OC=C2c2ccccc2)cc1
InChIInChI=1S/C26H26N2O3/c1-30-22-15-13-21(14-16-22)27-17-7-8-18-28-24(20-9-3-2-4-10-20)19-31-25-12-6-5-11-23(25)26(28)29/h2-6,9-16,19,27H,7-8,17-18H2,1H3
InChIKeyBLCVGFCJQIIVNL-UHFFFAOYSA-N
XLogP5.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyanilino)butyl]-3-phenyl-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[4-(4-methoxyanilino)butyl]-3-phenyl-1,4-benzoxazepin-5-one (CID 155805378) is 4-[4-(4-methoxyanilino)butyl]-3-phenyl-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[4-(4-methoxyanilino)butyl]-3-phenyl-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[4-(4-methoxyanilino)butyl]-3-phenyl-1,4-benzoxazepin-5-one is COc1ccc(NCCCCN2C(=O)c3ccccc3OC=C2c2ccccc2)cc1.
What is the InChIKey of 4-[4-(4-methoxyanilino)butyl]-3-phenyl-1,4-benzoxazepin-5-one?
The InChIKey is BLCVGFCJQIIVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-30-22-15-13-21(14-16-22)27-17-7-8-18-28-24(20-9-3-2-4-10-20)19-31-25-12-6-5-11-23(25)26(28)29/h2-6,9-16,19,27H,7-8,17-18H2,1H3.
What are the key properties of 4-[4-(4-methoxyanilino)butyl]-3-phenyl-1,4-benzoxazepin-5-one?
4-[4-(4-methoxyanilino)butyl]-3-phenyl-1,4-benzoxazepin-5-one has a molecular weight of 414.51 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyanilino)butyl]-3-phenyl-1,4-benzoxazepin-5-one is sourced from PubChem (CID 155805378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).