4-[(1-ethylpyrazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C22H20F3N3O3 — CID 71183363

IUPAC4-[(1-ethylpyrazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCn1ccc(CN2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2=O)n1
InChIInChI=1S/C22H20F3N3O3/c1-2-28-10-9-17(26-28)14-27-11-12-30-20-8-5-16(13-19(20)21(27)29)15-3-6-18(7-4-15)31-22(23,24)25/h3-10,13H,2,11-12,14H2,1H3
InChIKeyKGMGPDTWDPLCBF-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.50
Rot. Bonds5

About 4-[(1-ethylpyrazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(1-ethylpyrazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183363) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 4-[(1-ethylpyrazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(1-ethylpyrazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183363
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name4-[(1-ethylpyrazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCn1ccc(CN2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2=O)n1
InChIInChI=1S/C22H20F3N3O3/c1-2-28-10-9-17(26-28)14-27-11-12-30-20-8-5-16(13-19(20)21(27)29)15-3-6-18(7-4-15)31-22(23,24)25/h3-10,13H,2,11-12,14H2,1H3
InChIKeyKGMGPDTWDPLCBF-UHFFFAOYSA-N
XLogP4.50
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(1-ethylpyrazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183363) is 4-[(1-ethylpyrazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(1-ethylpyrazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(1-ethylpyrazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CCn1ccc(CN2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2=O)n1.
What is the InChIKey of 4-[(1-ethylpyrazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is KGMGPDTWDPLCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-2-28-10-9-17(26-28)14-27-11-12-30-20-8-5-16(13-19(20)21(27)29)15-3-6-18(7-4-15)31-22(23,24)25/h3-10,13H,2,11-12,14H2,1H3.
What are the key properties of 4-[(1-ethylpyrazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(1-ethylpyrazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 431.41 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).