7-fluorospiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one

C14H17FN2O — CID 79295591

IUPAC7-fluorospiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one
SMILESO=C1CC2(CCCCC2)Nc2cc(F)ccc2N1
InChIInChI=1S/C14H17FN2O/c15-10-4-5-11-12(8-10)17-14(9-13(18)16-11)6-2-1-3-7-14/h4-5,8,17H,1-3,6-7,9H2,(H,16,18)
InChIKeyZMKSRZPCBKVZFJ-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.28
Rot. Bonds

About 7-fluorospiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one

7-fluorospiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one (PubChem CID 79295591) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 7-fluorospiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one.

Molecular Properties

Compound Name7-fluorospiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one
PubChem CID79295591
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name7-fluorospiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one
SMILESO=C1CC2(CCCCC2)Nc2cc(F)ccc2N1
InChIInChI=1S/C14H17FN2O/c15-10-4-5-11-12(8-10)17-14(9-13(18)16-11)6-2-1-3-7-14/h4-5,8,17H,1-3,6-7,9H2,(H,16,18)
InChIKeyZMKSRZPCBKVZFJ-UHFFFAOYSA-N
XLogP3.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluorospiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one?
The IUPAC name of 7-fluorospiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one (CID 79295591) is 7-fluorospiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one.
What is the SMILES notation for 7-fluorospiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one?
The canonical SMILES for 7-fluorospiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one is O=C1CC2(CCCCC2)Nc2cc(F)ccc2N1.
What is the InChIKey of 7-fluorospiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one?
The InChIKey is ZMKSRZPCBKVZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c15-10-4-5-11-12(8-10)17-14(9-13(18)16-11)6-2-1-3-7-14/h4-5,8,17H,1-3,6-7,9H2,(H,16,18).
What are the key properties of 7-fluorospiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one?
7-fluorospiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one has a molecular weight of 248.30 g/mol, XLogP of 3.28, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluorospiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one is sourced from PubChem (CID 79295591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).