N-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane

C22H26ClF2N5O2 — CID 145079245

IUPACN-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane
SMILESCC.CN1CCC2(CC1)Nc1nc3c(cc1N/C2=N\Cc1cccc(Cl)c1)OC(F)(F)O3
InChIInChI=1S/C20H20ClF2N5O2.C2H6/c1-28-7-5-19(6-8-28)18(24-11-12-3-2-4-13(21)9-12)25-14-10-15-17(26-16(14)27-19)30-20(22,23)29-15;1-2/h2-4,9-10H,5-8,11H2,1H3,(H,24,25)(H,26,27);1-2H3
InChIKeyKKXSXXMOFOXCFX-UHFFFAOYSA-N
MW465.93 g/mol
LogP4.98
Rot. Bonds2

About N-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane

N-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane (PubChem CID 145079245) has the molecular formula C22H26ClF2N5O2 and a molecular weight of 465.93 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane
PubChem CID145079245
Molecular FormulaC22H26ClF2N5O2
Molecular Weight465.93 g/mol
Exact Mass465.17
IUPAC NameN-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane
SMILESCC.CN1CCC2(CC1)Nc1nc3c(cc1N/C2=N\Cc1cccc(Cl)c1)OC(F)(F)O3
InChIInChI=1S/C20H20ClF2N5O2.C2H6/c1-28-7-5-19(6-8-28)18(24-11-12-3-2-4-13(21)9-12)25-14-10-15-17(26-16(14)27-19)30-20(22,23)29-15;1-2/h2-4,9-10H,5-8,11H2,1H3,(H,24,25)(H,26,27);1-2H3
InChIKeyKKXSXXMOFOXCFX-UHFFFAOYSA-N
XLogP4.98
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane with MolForge

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-imine
CID 137104805
N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105099
6,7-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137032040
6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105222
3-[(3-chlorophenyl)methylimino]-6-N,6-N,7-N,7-N-tetramethylspiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-diamine
CID 137105334
CID 137099323
CID 137099323
N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane
CID 145079494
1-[7-acetyl-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-yl]ethanone
CID 147248980
N-[(3-chlorophenyl)methyl]-2-(2-methoxyethoxy)-4'-methylspiro[5,8-dihydropteridine-7,1'-cyclohexane]-6-imine
CID 146587322
7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105166
5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105039
N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105136

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane?
The IUPAC name of N-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane (CID 145079245) is N-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane is CC.CN1CCC2(CC1)Nc1nc3c(cc1N/C2=N\Cc1cccc(Cl)c1)OC(F)(F)O3.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane?
The InChIKey is KKXSXXMOFOXCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N5O2.C2H6/c1-28-7-5-19(6-8-28)18(24-11-12-3-2-4-13(21)9-12)25-14-10-15-17(26-16(14)27-19)30-20(22,23)29-15;1-2/h2-4,9-10H,5-8,11H2,1H3,(H,24,25)(H,26,27);1-2H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane?
N-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane has a molecular weight of 465.93 g/mol, XLogP of 4.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane is sourced from PubChem (CID 145079245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).