3,3-difluoro-5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-2H-1-benzoxepin-9-amine

C23H19F2N5O — CID 146333873

IUPAC3,3-difluoro-5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-2H-1-benzoxepin-9-amine
SMILESNc1cc(-c2ccccc2-c2nn[nH]n2)cc2c1OCC(F)(F)CC2c1ccccc1
InChIInChI=1S/C23H19F2N5O/c24-23(25)12-19(14-6-2-1-3-7-14)18-10-15(11-20(26)21(18)31-13-23)16-8-4-5-9-17(16)22-27-29-30-28-22/h1-11,19H,12-13,26H2,(H,27,28,29,30)
InChIKeyNAWVKKBGLKGNLY-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.67
Rot. Bonds3

About 3,3-difluoro-5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-2H-1-benzoxepin-9-amine

3,3-difluoro-5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-2H-1-benzoxepin-9-amine (PubChem CID 146333873) has the molecular formula C23H19F2N5O and a molecular weight of 419.44 g/mol. Its IUPAC name is 3,3-difluoro-5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-2H-1-benzoxepin-9-amine.

Molecular Properties

Compound Name3,3-difluoro-5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-2H-1-benzoxepin-9-amine
PubChem CID146333873
Molecular FormulaC23H19F2N5O
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name3,3-difluoro-5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-2H-1-benzoxepin-9-amine
SMILESNc1cc(-c2ccccc2-c2nn[nH]n2)cc2c1OCC(F)(F)CC2c1ccccc1
InChIInChI=1S/C23H19F2N5O/c24-23(25)12-19(14-6-2-1-3-7-14)18-10-15(11-20(26)21(18)31-13-23)16-8-4-5-9-17(16)22-27-29-30-28-22/h1-11,19H,12-13,26H2,(H,27,28,29,30)
InChIKeyNAWVKKBGLKGNLY-UHFFFAOYSA-N
XLogP4.67
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-2H-1-benzoxepin-9-amine?
The IUPAC name of 3,3-difluoro-5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-2H-1-benzoxepin-9-amine (CID 146333873) is 3,3-difluoro-5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-2H-1-benzoxepin-9-amine.
What is the SMILES notation for 3,3-difluoro-5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-2H-1-benzoxepin-9-amine?
The canonical SMILES for 3,3-difluoro-5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-2H-1-benzoxepin-9-amine is Nc1cc(-c2ccccc2-c2nn[nH]n2)cc2c1OCC(F)(F)CC2c1ccccc1.
What is the InChIKey of 3,3-difluoro-5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-2H-1-benzoxepin-9-amine?
The InChIKey is NAWVKKBGLKGNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O/c24-23(25)12-19(14-6-2-1-3-7-14)18-10-15(11-20(26)21(18)31-13-23)16-8-4-5-9-17(16)22-27-29-30-28-22/h1-11,19H,12-13,26H2,(H,27,28,29,30).
What are the key properties of 3,3-difluoro-5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-2H-1-benzoxepin-9-amine?
3,3-difluoro-5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-2H-1-benzoxepin-9-amine has a molecular weight of 419.44 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-2H-1-benzoxepin-9-amine is sourced from PubChem (CID 146333873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).