2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide

C24H21F4N3O2 — CID 45167222

IUPAC2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide
SMILESO=C(CN1Cc2ccccc2OC(c2ccccc2F)C1)NC(c1ccccn1)C(F)(F)F
InChIInChI=1S/C24H21F4N3O2/c25-18-9-3-2-8-17(18)21-14-31(13-16-7-1-4-11-20(16)33-21)15-22(32)30-23(24(26,27)28)19-10-5-6-12-29-19/h1-12,21,23H,13-15H2,(H,30,32)
InChIKeyBCBRFDLCHZDEFE-UHFFFAOYSA-N
MW459.44 g/mol
LogP4.58
Rot. Bonds5

About 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide

2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide (PubChem CID 45167222) has the molecular formula C24H21F4N3O2 and a molecular weight of 459.44 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide
PubChem CID45167222
Molecular FormulaC24H21F4N3O2
Molecular Weight459.44 g/mol
Exact Mass459.16
IUPAC Name2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide
SMILESO=C(CN1Cc2ccccc2OC(c2ccccc2F)C1)NC(c1ccccn1)C(F)(F)F
InChIInChI=1S/C24H21F4N3O2/c25-18-9-3-2-8-17(18)21-14-31(13-16-7-1-4-11-20(16)33-21)15-22(32)30-23(24(26,27)28)19-10-5-6-12-29-19/h1-12,21,23H,13-15H2,(H,30,32)
InChIKeyBCBRFDLCHZDEFE-UHFFFAOYSA-N
XLogP4.58
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide?
The IUPAC name of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide (CID 45167222) is 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide is O=C(CN1Cc2ccccc2OC(c2ccccc2F)C1)NC(c1ccccn1)C(F)(F)F.
What is the InChIKey of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide?
The InChIKey is BCBRFDLCHZDEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O2/c25-18-9-3-2-8-17(18)21-14-31(13-16-7-1-4-11-20(16)33-21)15-22(32)30-23(24(26,27)28)19-10-5-6-12-29-19/h1-12,21,23H,13-15H2,(H,30,32).
What are the key properties of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide?
2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide has a molecular weight of 459.44 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 45167222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).