N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide

C23H27FN2O3 — CID 40886968

IUPACN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3ccc(F)cc3)ccc21
InChIInChI=1S/C23H27FN2O3/c1-15(2)13-26-19-10-9-18(12-20(19)29-14-23(3,4)22(26)28)25-21(27)11-16-5-7-17(24)8-6-16/h5-10,12,15H,11,13-14H2,1-4H3,(H,25,27)
InChIKeyQEXQXVRSZWOLJQ-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.41
Rot. Bonds5

About N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide

N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 40886968) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide
PubChem CID40886968
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC NameN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3ccc(F)cc3)ccc21
InChIInChI=1S/C23H27FN2O3/c1-15(2)13-26-19-10-9-18(12-20(19)29-14-23(3,4)22(26)28)25-21(27)11-16-5-7-17(24)8-6-16/h5-10,12,15H,11,13-14H2,1-4H3,(H,25,27)
InChIKeyQEXQXVRSZWOLJQ-UHFFFAOYSA-N
XLogP4.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide (CID 40886968) is N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide is CC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3ccc(F)cc3)ccc21.
What is the InChIKey of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide?
The InChIKey is QEXQXVRSZWOLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-15(2)13-26-19-10-9-18(12-20(19)29-14-23(3,4)22(26)28)25-21(27)11-16-5-7-17(24)8-6-16/h5-10,12,15H,11,13-14H2,1-4H3,(H,25,27).
What are the key properties of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide?
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 398.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 40886968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).