1H-pyrazol-5-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C20H16F3N3O3 — CID 71183722

IUPAC1H-pyrazol-5-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESO=C(c1ccn[nH]1)N1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)29-16-4-1-13(2-5-16)14-3-6-18-15(11-14)12-26(9-10-28-18)19(27)17-7-8-24-25-17/h1-8,11H,9-10,12H2,(H,24,25)
InChIKeyMAPGMLCBFKPFQG-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.01
Rot. Bonds3

About 1H-pyrazol-5-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

1H-pyrazol-5-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 71183722) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 1H-pyrazol-5-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name1H-pyrazol-5-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID71183722
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name1H-pyrazol-5-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESO=C(c1ccn[nH]1)N1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)29-16-4-1-13(2-5-16)14-3-6-18-15(11-14)12-26(9-10-28-18)19(27)17-7-8-24-25-17/h1-8,11H,9-10,12H2,(H,24,25)
InChIKeyMAPGMLCBFKPFQG-UHFFFAOYSA-N
XLogP4.01
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-5-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of 1H-pyrazol-5-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 71183722) is 1H-pyrazol-5-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for 1H-pyrazol-5-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for 1H-pyrazol-5-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is O=C(c1ccn[nH]1)N1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1.
What is the InChIKey of 1H-pyrazol-5-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is MAPGMLCBFKPFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c21-20(22,23)29-16-4-1-13(2-5-16)14-3-6-18-15(11-14)12-26(9-10-28-18)19(27)17-7-8-24-25-17/h1-8,11H,9-10,12H2,(H,24,25).
What are the key properties of 1H-pyrazol-5-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
1H-pyrazol-5-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 403.36 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-5-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 71183722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).