formic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate

C22H25NO7 — CID 166599635

IUPACformic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCC3(CC2)CC(=O)c2ccccc2O3)o1.O=CO
InChIInChI=1S/C21H23NO5.CH2O2/c1-25-20(24)19-8-7-15(26-19)14-22-11-4-9-21(10-12-22)13-17(23)16-5-2-3-6-18(16)27-21;2-1-3/h2-3,5-8H,4,9-14H2,1H3;1H,(H,2,3)
InChIKeyCKGCFBGLAUKSPA-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.16
Rot. Bonds3

About formic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate

formic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate (PubChem CID 166599635) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is formic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameformic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate
PubChem CID166599635
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Nameformic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCC3(CC2)CC(=O)c2ccccc2O3)o1.O=CO
InChIInChI=1S/C21H23NO5.CH2O2/c1-25-20(24)19-8-7-15(26-19)14-22-11-4-9-21(10-12-22)13-17(23)16-5-2-3-6-18(16)27-21;2-1-3/h2-3,5-8H,4,9-14H2,1H3;1H,(H,2,3)
InChIKeyCKGCFBGLAUKSPA-UHFFFAOYSA-N
XLogP3.16
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid
CID 164694844
methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate
CID 77221223
N-benzyl-2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetamide
CID 164696517
methyl 5-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)pyrazine-2-carboxylate
CID 165417364
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164693461
formic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 166598569
[2-oxo-2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)ethyl]urea
CID 164695148
1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164694401
1'-[2-(3-methoxyphenyl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164691259
1'-benzylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 130157727
N-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)formamide
CID 54242450

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate?
The IUPAC name of formic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate (CID 166599635) is formic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for formic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate?
The canonical SMILES for formic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2CCCC3(CC2)CC(=O)c2ccccc2O3)o1.O=CO.
What is the InChIKey of formic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate?
The InChIKey is CKGCFBGLAUKSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5.CH2O2/c1-25-20(24)19-8-7-15(26-19)14-22-11-4-9-21(10-12-22)13-17(23)16-5-2-3-6-18(16)27-21;2-1-3/h2-3,5-8H,4,9-14H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate?
formic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 166599635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).