7,8-difluoro-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one

C16H14F2N2O — CID 79272240

IUPAC7,8-difluoro-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one
SMILESO=C1CCCN(c2ccccc2)c2c(ccc(F)c2F)N1
InChIInChI=1S/C16H14F2N2O/c17-12-8-9-13-16(15(12)18)20(10-4-7-14(21)19-13)11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,19,21)
InChIKeyAJTPSZJDXDSSCF-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.84
Rot. Bonds1

About 7,8-difluoro-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one

7,8-difluoro-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one (PubChem CID 79272240) has the molecular formula C16H14F2N2O and a molecular weight of 288.30 g/mol. Its IUPAC name is 7,8-difluoro-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one.

Molecular Properties

Compound Name7,8-difluoro-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one
PubChem CID79272240
Molecular FormulaC16H14F2N2O
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name7,8-difluoro-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one
SMILESO=C1CCCN(c2ccccc2)c2c(ccc(F)c2F)N1
InChIInChI=1S/C16H14F2N2O/c17-12-8-9-13-16(15(12)18)20(10-4-7-14(21)19-13)11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,19,21)
InChIKeyAJTPSZJDXDSSCF-UHFFFAOYSA-N
XLogP3.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one?
The IUPAC name of 7,8-difluoro-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one (CID 79272240) is 7,8-difluoro-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one.
What is the SMILES notation for 7,8-difluoro-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one?
The canonical SMILES for 7,8-difluoro-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one is O=C1CCCN(c2ccccc2)c2c(ccc(F)c2F)N1.
What is the InChIKey of 7,8-difluoro-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one?
The InChIKey is AJTPSZJDXDSSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O/c17-12-8-9-13-16(15(12)18)20(10-4-7-14(21)19-13)11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,19,21).
What are the key properties of 7,8-difluoro-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one?
7,8-difluoro-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one has a molecular weight of 288.30 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one is sourced from PubChem (CID 79272240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).