N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide

C24H21F3N4O4 — CID 71183301

IUPACN-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide
SMILESO=C(Cc1ncccn1)NCCN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C24H21F3N4O4/c25-24(26,27)35-18-5-2-16(3-6-18)17-4-7-20-19(14-17)23(33)31(12-13-34-20)11-10-30-22(32)15-21-28-8-1-9-29-21/h1-9,14H,10-13,15H2,(H,30,32)
InChIKeyKZLRQHLWSFQFTJ-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.24
Rot. Bonds7

About N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide

N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide (PubChem CID 71183301) has the molecular formula C24H21F3N4O4 and a molecular weight of 486.45 g/mol. Its IUPAC name is N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide.

Molecular Properties

Compound NameN-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide
PubChem CID71183301
Molecular FormulaC24H21F3N4O4
Molecular Weight486.45 g/mol
Exact Mass486.15
IUPAC NameN-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide
SMILESO=C(Cc1ncccn1)NCCN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C24H21F3N4O4/c25-24(26,27)35-18-5-2-16(3-6-18)17-4-7-20-19(14-17)23(33)31(12-13-34-20)11-10-30-22(32)15-21-28-8-1-9-29-21/h1-9,14H,10-13,15H2,(H,30,32)
InChIKeyKZLRQHLWSFQFTJ-UHFFFAOYSA-N
XLogP3.24
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide?
The IUPAC name of N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide (CID 71183301) is N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide.
What is the SMILES notation for N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide?
The canonical SMILES for N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide is O=C(Cc1ncccn1)NCCN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O.
What is the InChIKey of N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide?
The InChIKey is KZLRQHLWSFQFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4/c25-24(26,27)35-18-5-2-16(3-6-18)17-4-7-20-19(14-17)23(33)31(12-13-34-20)11-10-30-22(32)15-21-28-8-1-9-29-21/h1-9,14H,10-13,15H2,(H,30,32).
What are the key properties of N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide?
N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide has a molecular weight of 486.45 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide is sourced from PubChem (CID 71183301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).