methyl 5-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)pyrazine-2-carboxylate

C20H21N3O4 — CID 165417364

IUPACmethyl 5-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCCC3(CC2)CC(=O)c2ccccc2O3)cn1
InChIInChI=1S/C20H21N3O4/c1-26-19(25)15-12-22-18(13-21-15)23-9-4-7-20(8-10-23)11-16(24)14-5-2-3-6-17(14)27-20/h2-3,5-6,12-13H,4,7-11H2,1H3
InChIKeyPOGRNVGPNJOIJT-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.66
Rot. Bonds2

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

methyl 5-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)pyrazine-2-carboxylate (PubChem CID 165417364) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is methyl 5-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)pyrazine-2-carboxylate
PubChem CID165417364
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Namemethyl 5-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCCC3(CC2)CC(=O)c2ccccc2O3)cn1
InChIInChI=1S/C20H21N3O4/c1-26-19(25)15-12-22-18(13-21-15)23-9-4-7-20(8-10-23)11-16(24)14-5-2-3-6-17(14)27-20/h2-3,5-6,12-13H,4,7-11H2,1H3
InChIKeyPOGRNVGPNJOIJT-UHFFFAOYSA-N
XLogP2.66
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 6-(7-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyridazine-3-carboxylate
CID 108774860
1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 165421473
methyl 6-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyridazine-3-carboxylate
CID 108774813
formic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate
CID 166599635
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
N-cyclopentyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 46353341
2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid
CID 164694844
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
methyl 4-oxospiro[3H-chromene-2,1'-cyclopentane]-6-carboxylate
CID 58407044
[2-oxo-2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)ethyl]urea
CID 164695148
methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate
CID 114059785

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 5-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)pyrazine-2-carboxylate (CID 165417364) is methyl 5-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCCC3(CC2)CC(=O)c2ccccc2O3)cn1.
What is the InChIKey of methyl 5-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)pyrazine-2-carboxylate?
The InChIKey is POGRNVGPNJOIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-26-19(25)15-12-22-18(13-21-15)23-9-4-7-20(8-10-23)11-16(24)14-5-2-3-6-17(14)27-20/h2-3,5-6,12-13H,4,7-11H2,1H3.
What are the key properties of methyl 5-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)pyrazine-2-carboxylate?
methyl 5-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)pyrazine-2-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 165417364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).