7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one

C15H17F3N2O — CID 115502337

IUPAC7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one
SMILESO=C1CC2(CCCCC2)Nc2ccc(C(F)(F)F)cc2N1
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)10-4-5-11-12(8-10)19-13(21)9-14(20-11)6-2-1-3-7-14/h4-5,8,20H,1-3,6-7,9H2,(H,19,21)
InChIKeyOMUUCBNGAVJFQD-UHFFFAOYSA-N
MW298.31 g/mol
LogP4.16
Rot. Bonds

About 7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one

7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one (PubChem CID 115502337) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one
PubChem CID115502337
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one
SMILESO=C1CC2(CCCCC2)Nc2ccc(C(F)(F)F)cc2N1
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)10-4-5-11-12(8-10)19-13(21)9-14(20-11)6-2-1-3-7-14/h4-5,8,20H,1-3,6-7,9H2,(H,19,21)
InChIKeyOMUUCBNGAVJFQD-UHFFFAOYSA-N
XLogP4.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one?
The IUPAC name of 7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one (CID 115502337) is 7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one?
The canonical SMILES for 7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one is O=C1CC2(CCCCC2)Nc2ccc(C(F)(F)F)cc2N1.
What is the InChIKey of 7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one?
The InChIKey is OMUUCBNGAVJFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c16-15(17,18)10-4-5-11-12(8-10)19-13(21)9-14(20-11)6-2-1-3-7-14/h4-5,8,20H,1-3,6-7,9H2,(H,19,21).
What are the key properties of 7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one?
7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one has a molecular weight of 298.31 g/mol, XLogP of 4.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 115502337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).