N-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine

C17H13F3N6O — CID 71150266

IUPACN-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)C(Nc2nn[nH]n2)=NCCO3)cc1
InChIInChI=1S/C17H13F3N6O/c18-17(19,20)12-4-1-10(2-5-12)11-3-6-14-13(9-11)15(21-7-8-27-14)22-16-23-25-26-24-16/h1-6,9H,7-8H2,(H2,21,22,23,24,25,26)
InChIKeyBEBJQZNGOTZJOD-UHFFFAOYSA-N
MW374.33 g/mol
LogP3.14
Rot. Bonds2

About N-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine

N-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine (PubChem CID 71150266) has the molecular formula C17H13F3N6O and a molecular weight of 374.33 g/mol. Its IUPAC name is N-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine.

Molecular Properties

Compound NameN-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine
PubChem CID71150266
Molecular FormulaC17H13F3N6O
Molecular Weight374.33 g/mol
Exact Mass374.11
IUPAC NameN-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)C(Nc2nn[nH]n2)=NCCO3)cc1
InChIInChI=1S/C17H13F3N6O/c18-17(19,20)12-4-1-10(2-5-12)11-3-6-14-13(9-11)15(21-7-8-27-14)22-16-23-25-26-24-16/h1-6,9H,7-8H2,(H2,21,22,23,24,25,26)
InChIKeyBEBJQZNGOTZJOD-UHFFFAOYSA-N
XLogP3.14
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine?
The IUPAC name of N-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine (CID 71150266) is N-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine.
What is the SMILES notation for N-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine?
The canonical SMILES for N-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine is FC(F)(F)c1ccc(-c2ccc3c(c2)C(Nc2nn[nH]n2)=NCCO3)cc1.
What is the InChIKey of N-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine?
The InChIKey is BEBJQZNGOTZJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O/c18-17(19,20)12-4-1-10(2-5-12)11-3-6-14-13(9-11)15(21-7-8-27-14)22-16-23-25-26-24-16/h1-6,9H,7-8H2,(H2,21,22,23,24,25,26).
What are the key properties of N-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine?
N-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine has a molecular weight of 374.33 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine is sourced from PubChem (CID 71150266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).