7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine

C25H22Cl2FN7 — CID 169075139

IUPAC7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
SMILESFc1cc(N2CCNCC2)ccc1/N=c1\ncc2cc(-c3ccc(Cl)cc3Cl)c3n(c-2n1)CCN3
InChIInChI=1S/C25H22Cl2FN7/c26-16-1-3-18(20(27)12-16)19-11-15-14-31-25(33-23(15)35-10-7-30-24(19)35)32-22-4-2-17(13-21(22)28)34-8-5-29-6-9-34/h1-4,11-14,29-30H,5-10H2/b32-25+
InChIKeyOKZUMGDLSQUHGK-WGPBWIAQSA-N
MW510.40 g/mol
LogP4.56
Rot. Bonds3

About 7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine

7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine (PubChem CID 169075139) has the molecular formula C25H22Cl2FN7 and a molecular weight of 510.40 g/mol. Its IUPAC name is 7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine.

Molecular Properties

Compound Name7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
PubChem CID169075139
Molecular FormulaC25H22Cl2FN7
Molecular Weight510.40 g/mol
Exact Mass509.13
IUPAC Name7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
SMILESFc1cc(N2CCNCC2)ccc1/N=c1\ncc2cc(-c3ccc(Cl)cc3Cl)c3n(c-2n1)CCN3
InChIInChI=1S/C25H22Cl2FN7/c26-16-1-3-18(20(27)12-16)19-11-15-14-31-25(33-23(15)35-10-7-30-24(19)35)32-22-4-2-17(13-21(22)28)34-8-5-29-6-9-34/h1-4,11-14,29-30H,5-10H2/b32-25+
InChIKeyOKZUMGDLSQUHGK-WGPBWIAQSA-N
XLogP4.56
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine with MolForge

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Related Compounds

7-(4-chlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 169074989
N-(2-fluoro-4-piperazin-1-ylphenyl)-7-pyridin-4-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 169074983
tert-butyl 4-[4-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 169075211
(Z)-7-(2-chlorophenyl)-N-(2-methylpyrazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 169075047
7-(2-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 170150036
2-fluoro-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)aniline
CID 169075199
N-(2-fluorophenyl)-9-(1H-indol-4-yl)-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine
CID 163627658
5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline
CID 169074701
2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline
CID 169075167
1-N'-[4-fluoro-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 169075179
10-(2-fluoro-4-piperazin-1-ylphenyl)-7-(2-methoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 175718321
1-(3,4-difluorophenyl)piperazine
CID 2783122

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine?
The IUPAC name of 7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine (CID 169075139) is 7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine.
What is the SMILES notation for 7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine?
The canonical SMILES for 7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine is Fc1cc(N2CCNCC2)ccc1/N=c1\ncc2cc(-c3ccc(Cl)cc3Cl)c3n(c-2n1)CCN3.
What is the InChIKey of 7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine?
The InChIKey is OKZUMGDLSQUHGK-WGPBWIAQSA-N. The full InChI is InChI=1S/C25H22Cl2FN7/c26-16-1-3-18(20(27)12-16)19-11-15-14-31-25(33-23(15)35-10-7-30-24(19)35)32-22-4-2-17(13-21(22)28)34-8-5-29-6-9-34/h1-4,11-14,29-30H,5-10H2/b32-25+.
What are the key properties of 7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine?
7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine has a molecular weight of 510.40 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine is sourced from PubChem (CID 169075139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).