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

C79H95F3N6O12 — CID 162221965

IUPACtert-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
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc(F)cc32)c(OCOC)c1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(F)cc32)c(O)c1.CCN(CC)C(=O)c1ccc(C2CC3(CCNCC3)Oc3ccc(F)cc32)c(O)c1
InChIInChI=1S/C31H39FN2O6.C24H29FN2O3.C24H27FN2O3/c1-7-33(8-2)28(35)21-9-11-23(27(17-21)38-20-37-6)25-19-31(39-26-12-10-22(32)18-24(25)26)13-15-34(16-14-31)29(36)40-30(3,4)5;2*1-3-27(4-2)23(29)16-5-7-18(21(28)13-16)20-15-24(9-11-26-12-10-24)30-22-8-6-17(25)14-19(20)22/h9-12,17-19H,7-8,13-16,20H2,1-6H3;5-8,13-14,20,26,28H,3-4,9-12,15H2,1-2H3;5-8,13-15,26,28H,3-4,9-12H2,1-2H3
InChIKeyZUGAJQYULDOLOD-UHFFFAOYSA-N
MW1377.65 g/mol
LogP13.89
Rot. Bonds15

About 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

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 (PubChem CID 162221965) has the molecular formula C79H95F3N6O12 and a molecular weight of 1377.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162221965
Molecular FormulaC79H95F3N6O12
Molecular Weight1377.65 g/mol
Exact Mass1376.70
IUPAC Nametert-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
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc(F)cc32)c(OCOC)c1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(F)cc32)c(O)c1.CCN(CC)C(=O)c1ccc(C2CC3(CCNCC3)Oc3ccc(F)cc32)c(O)c1
InChIInChI=1S/C31H39FN2O6.C24H29FN2O3.C24H27FN2O3/c1-7-33(8-2)28(35)21-9-11-23(27(17-21)38-20-37-6)25-19-31(39-26-12-10-22(32)18-24(25)26)13-15-34(16-14-31)29(36)40-30(3,4)5;2*1-3-27(4-2)23(29)16-5-7-18(21(28)13-16)20-15-24(9-11-26-12-10-24)30-22-8-6-17(25)14-19(20)22/h9-12,17-19H,7-8,13-16,20H2,1-6H3;5-8,13-14,20,26,28H,3-4,9-12,15H2,1-2H3;5-8,13-15,26,28H,3-4,9-12H2,1-2H3
InChIKeyZUGAJQYULDOLOD-UHFFFAOYSA-N
XLogP13.89
TPSA201.14 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.65
LogP ≤ 513.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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;N,N-diethyl-4-(7-fluorospiro[2,4-dihydro-1H-naphthalene-3,4'-piperidine]-1-yl)-3-hydroxybenzamide;N,N-diethyl-4-(7-fluorospiro[4H-naphthalene-3,4'-piperidine]-1-yl)-3-hydroxybenzamide;5-[5-(difluoromethoxy)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylpyridine-2-carboxamide
CID 161107768
CID 158270527
CID 158270527
tris(tert-butyl 1-[4-(diethylcarbamoyl)-2-hydroxyphenyl]spiro[2,4-dihydro-1H-naphthalene-3,4'-piperidine]-1'-carboxylate);bis(N,N-diethyl-3-hydroxy-4-spiro[2,4-dihydro-1H-naphthalene-3,4'-piperidine]-1-ylbenzamide);methane
CID 158385639
tert-butyl 6-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674511
tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674616
CID 176543293
CID 176543293
4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid
CID 59674413
tert-butyl 7-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 67122794
CID 159942874
CID 159942874
tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane
CID 143029779
tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
CID 158326917
tert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid
CID 123780525

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc(F)cc32)c(OCOC)c1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(F)cc32)c(O)c1.CCN(CC)C(=O)c1ccc(C2CC3(CCNCC3)Oc3ccc(F)cc32)c(O)c1.
What is the InChIKey of 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?
The InChIKey is ZUGAJQYULDOLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O6.C24H29FN2O3.C24H27FN2O3/c1-7-33(8-2)28(35)21-9-11-23(27(17-21)38-20-37-6)25-19-31(39-26-12-10-22(32)18-24(25)26)13-15-34(16-14-31)29(36)40-30(3,4)5;2*1-3-27(4-2)23(29)16-5-7-18(21(28)13-16)20-15-24(9-11-26-12-10-24)30-22-8-6-17(25)14-19(20)22/h9-12,17-19H,7-8,13-16,20H2,1-6H3;5-8,13-14,20,26,28H,3-4,9-12,15H2,1-2H3;5-8,13-15,26,28H,3-4,9-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1377.65 g/mol, XLogP of 13.89, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162221965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).