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

C25H23ClFN7 — CID 169074989

IUPAC7-(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
SMILESFc1cc(N2CCNCC2)ccc1/N=c1\ncc2cc(-c3ccc(Cl)cc3)c3n(c-2n1)CCN3
InChIInChI=1S/C25H23ClFN7/c26-18-3-1-16(2-4-18)20-13-17-15-30-25(32-23(17)34-12-9-29-24(20)34)31-22-6-5-19(14-21(22)27)33-10-7-28-8-11-33/h1-6,13-15,28-29H,7-12H2/b31-25+
InChIKeyRLAASYKLZRXZDW-QCKNELIISA-N
MW475.96 g/mol
LogP3.91
Rot. Bonds3

About 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

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 (PubChem CID 169074989) has the molecular formula C25H23ClFN7 and a molecular weight of 475.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID169074989
Molecular FormulaC25H23ClFN7
Molecular Weight475.96 g/mol
Exact Mass475.17
IUPAC Name7-(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
SMILESFc1cc(N2CCNCC2)ccc1/N=c1\ncc2cc(-c3ccc(Cl)cc3)c3n(c-2n1)CCN3
InChIInChI=1S/C25H23ClFN7/c26-18-3-1-16(2-4-18)20-13-17-15-30-25(32-23(17)34-12-9-29-24(20)34)31-22-6-5-19(14-21(22)27)33-10-7-28-8-11-33/h1-6,13-15,28-29H,7-12H2/b31-25+
InChIKeyRLAASYKLZRXZDW-QCKNELIISA-N
XLogP3.91
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.96
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-(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
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
(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
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
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
1-(3,4-difluorophenyl)piperazine
CID 2783122
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
N-[4-methyl-3-[12-[(3-methyl-1,2-oxazol-5-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175718233

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1cc(N2CCNCC2)ccc1/N=c1\ncc2cc(-c3ccc(Cl)cc3)c3n(c-2n1)CCN3.
What is the InChIKey of 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?
The InChIKey is RLAASYKLZRXZDW-QCKNELIISA-N. The full InChI is InChI=1S/C25H23ClFN7/c26-18-3-1-16(2-4-18)20-13-17-15-30-25(32-23(17)34-12-9-29-24(20)34)31-22-6-5-19(14-21(22)27)33-10-7-28-8-11-33/h1-6,13-15,28-29H,7-12H2/b31-25+.
What are the key properties of 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?
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 has a molecular weight of 475.96 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169074989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).