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

C21H16F5N3O3 — CID 71183211

IUPAC4-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ccn(C(F)F)n1
InChIInChI=1S/C21H16F5N3O3/c22-20(23)29-8-7-15(27-29)12-28-9-10-31-18-6-3-14(11-17(18)19(28)30)13-1-4-16(5-2-13)32-21(24,25)26/h1-8,11,20H,9-10,12H2
InChIKeyLDLRWLMBBRLKRP-UHFFFAOYSA-N
MW453.37 g/mol
LogP4.88
Rot. Bonds5

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

4-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183211) has the molecular formula C21H16F5N3O3 and a molecular weight of 453.37 g/mol. Its IUPAC name is 4-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183211
Molecular FormulaC21H16F5N3O3
Molecular Weight453.37 g/mol
Exact Mass453.11
IUPAC Name4-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ccn(C(F)F)n1
InChIInChI=1S/C21H16F5N3O3/c22-20(23)29-8-7-15(27-29)12-28-9-10-31-18-6-3-14(11-17(18)19(28)30)13-1-4-16(5-2-13)32-21(24,25)26/h1-8,11,20H,9-10,12H2
InChIKeyLDLRWLMBBRLKRP-UHFFFAOYSA-N
XLogP4.88
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183211) is 4-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ccn(C(F)F)n1.
What is the InChIKey of 4-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is LDLRWLMBBRLKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N3O3/c22-20(23)29-8-7-15(27-29)12-28-9-10-31-18-6-3-14(11-17(18)19(28)30)13-1-4-16(5-2-13)32-21(24,25)26/h1-8,11,20H,9-10,12H2.
What are the key properties of 4-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 453.37 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).