tert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]

C38H48F2N4O7 — CID 157356159

IUPACtert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]
SMILESCCOC(OCC)C1C(=O)c2cc(F)ccc2OC12CCN(C(=O)OC(C)(C)C)CC2.Cn1cc2c(n1)-c1cc(F)ccc1OC21CCNCC1
InChIInChI=1S/C23H32FNO6.C15H16FN3O/c1-6-28-20(29-7-2)18-19(26)16-14-15(24)8-9-17(16)30-23(18)10-12-25(13-11-23)21(27)31-22(3,4)5;1-19-9-12-14(18-19)11-8-10(16)2-3-13(11)20-15(12)4-6-17-7-5-15/h8-9,14,18,20H,6-7,10-13H2,1-5H3;2-3,8-9,17H,4-7H2,1H3
InChIKeyBICJSRONCZJDPH-UHFFFAOYSA-N
MW710.82 g/mol
LogP6.38
Rot. Bonds5

About tert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]

tert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine] (PubChem CID 157356159) has the molecular formula C38H48F2N4O7 and a molecular weight of 710.82 g/mol. Its IUPAC name is tert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine].

Molecular Properties

Compound Nametert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]
PubChem CID157356159
Molecular FormulaC38H48F2N4O7
Molecular Weight710.82 g/mol
Exact Mass710.35
IUPAC Nametert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]
SMILESCCOC(OCC)C1C(=O)c2cc(F)ccc2OC12CCN(C(=O)OC(C)(C)C)CC2.Cn1cc2c(n1)-c1cc(F)ccc1OC21CCNCC1
InChIInChI=1S/C23H32FNO6.C15H16FN3O/c1-6-28-20(29-7-2)18-19(26)16-14-15(24)8-9-17(16)30-23(18)10-12-25(13-11-23)21(27)31-22(3,4)5;1-19-9-12-14(18-19)11-8-10(16)2-3-13(11)20-15(12)4-6-17-7-5-15/h8-9,14,18,20H,6-7,10-13H2,1-5H3;2-3,8-9,17H,4-7H2,1H3
InChIKeyBICJSRONCZJDPH-UHFFFAOYSA-N
XLogP6.38
TPSA113.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.82
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine] with MolForge

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Related Compounds

tert-butyl 3-(diethoxymethyl)-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 123205990
tert-butyl 4-(8-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate
CID 178145325
tert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 76827982
tert-butyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-8-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145251
tert-butyl 3-(diethoxymethyl)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-3-carboxylate
CID 67464386
tert-butyl 4-[4-(diethylcarbamoyl)-2-(methoxymethoxy)phenyl]-6-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(6-fluorospiro[chromene-2,4'-piperidine]-4-yl)-3-hydroxybenzamide;N,N-diethyl-4-(6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-hydroxybenzamide
CID 162221965
tert-butyl 7-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 67122794
tert-butyl 5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 150768976
1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane
CID 167573528
cyclopropylmethyl 7-chloro-2-piperidin-4-ylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate
CID 178145324
tert-butyl 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate
CID 129284014
tert-butyl 2-[[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 137408820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]?
The IUPAC name of tert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine] (CID 157356159) is tert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine].
What is the SMILES notation for tert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]?
The canonical SMILES for tert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine] is CCOC(OCC)C1C(=O)c2cc(F)ccc2OC12CCN(C(=O)OC(C)(C)C)CC2.Cn1cc2c(n1)-c1cc(F)ccc1OC21CCNCC1.
What is the InChIKey of tert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]?
The InChIKey is BICJSRONCZJDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FNO6.C15H16FN3O/c1-6-28-20(29-7-2)18-19(26)16-14-15(24)8-9-17(16)30-23(18)10-12-25(13-11-23)21(27)31-22(3,4)5;1-19-9-12-14(18-19)11-8-10(16)2-3-13(11)20-15(12)4-6-17-7-5-15/h8-9,14,18,20H,6-7,10-13H2,1-5H3;2-3,8-9,17H,4-7H2,1H3.
What are the key properties of tert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]?
tert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine] has a molecular weight of 710.82 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine] is sourced from PubChem (CID 157356159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).