7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one

C16H21FN2O2 — CID 115443221

IUPAC7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one
SMILESCOc1cc2c(cc1F)NC(=O)C1(CCC(C)CC1)CN2
InChIInChI=1S/C16H21FN2O2/c1-10-3-5-16(6-4-10)9-18-12-8-14(21-2)11(17)7-13(12)19-15(16)20/h7-8,10,18H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyAHUNLWICYZEUQF-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.39
Rot. Bonds1

About 7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one

7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one (PubChem CID 115443221) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one
PubChem CID115443221
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one
SMILESCOc1cc2c(cc1F)NC(=O)C1(CCC(C)CC1)CN2
InChIInChI=1S/C16H21FN2O2/c1-10-3-5-16(6-4-10)9-18-12-8-14(21-2)11(17)7-13(12)19-15(16)20/h7-8,10,18H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyAHUNLWICYZEUQF-UHFFFAOYSA-N
XLogP3.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one?
The IUPAC name of 7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one (CID 115443221) is 7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one.
What is the SMILES notation for 7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one?
The canonical SMILES for 7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one is COc1cc2c(cc1F)NC(=O)C1(CCC(C)CC1)CN2.
What is the InChIKey of 7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one?
The InChIKey is AHUNLWICYZEUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-10-3-5-16(6-4-10)9-18-12-8-14(21-2)11(17)7-13(12)19-15(16)20/h7-8,10,18H,3-6,9H2,1-2H3,(H,19,20).
What are the key properties of 7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one?
7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one has a molecular weight of 292.35 g/mol, XLogP of 3.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one is sourced from PubChem (CID 115443221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).