formic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one

C21H24N2O6 — CID 166598569

IUPACformic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one
SMILESCc1cc(CC(=O)N2CCCC3(CC2)CC(=O)c2ccccc2O3)on1.O=CO
InChIInChI=1S/C20H22N2O4.CH2O2/c1-14-11-15(26-21-14)12-19(24)22-9-4-7-20(8-10-22)13-17(23)16-5-2-3-6-18(16)25-20;2-1-3/h2-3,5-6,11H,4,7-10,12-13H2,1H3;1H,(H,2,3)
InChIKeyFZWCVZSDGBFZBV-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.64
Rot. Bonds2

About formic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one

formic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one (PubChem CID 166598569) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is formic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one.

Molecular Properties

Compound Nameformic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one
PubChem CID166598569
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Nameformic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one
SMILESCc1cc(CC(=O)N2CCCC3(CC2)CC(=O)c2ccccc2O3)on1.O=CO
InChIInChI=1S/C20H22N2O4.CH2O2/c1-14-11-15(26-21-14)12-19(24)22-9-4-7-20(8-10-22)13-17(23)16-5-2-3-6-18(16)25-20;2-1-3/h2-3,5-6,11H,4,7-10,12-13H2,1H3;1H,(H,2,3)
InChIKeyFZWCVZSDGBFZBV-UHFFFAOYSA-N
XLogP2.64
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze formic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one with MolForge

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Related Compounds

1'-[2-(3-methoxyphenyl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164691259
1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164695858
[2-oxo-2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)ethyl]urea
CID 164695148
2-(3-methyl-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylethanone
CID 142572752
1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164698644
1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164694189
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
1'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164697723
1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164692536
formic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate
CID 166599635
1'-[2-(2-fluorophenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260607
2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid
CID 164694844

Frequently Asked Questions

What is the IUPAC name of formic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one?
The IUPAC name of formic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one (CID 166598569) is formic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one.
What is the SMILES notation for formic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one?
The canonical SMILES for formic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one is Cc1cc(CC(=O)N2CCCC3(CC2)CC(=O)c2ccccc2O3)on1.O=CO.
What is the InChIKey of formic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one?
The InChIKey is FZWCVZSDGBFZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4.CH2O2/c1-14-11-15(26-21-14)12-19(24)22-9-4-7-20(8-10-22)13-17(23)16-5-2-3-6-18(16)25-20;2-1-3/h2-3,5-6,11H,4,7-10,12-13H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one?
formic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one has a molecular weight of 400.43 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one is sourced from PubChem (CID 166598569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).