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

C26H26FN7O — CID 175718321

IUPAC10-(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
SMILES[H]/N=c1/nc(-c2ccc(N3CCNCC3)cc2F)c2cc(-c3ccccc3OC)c3n(c-2n1)CCN3
InChIInChI=1S/C26H26FN7O/c1-35-22-5-3-2-4-17(22)19-15-20-23(31-26(28)32-25(20)34-13-10-30-24(19)34)18-7-6-16(14-21(18)27)33-11-8-29-9-12-33/h2-7,14-15,28-30H,8-13H2,1H3/b28-26-
InChIKeyPJMSIHDOHYQPAA-SGEDCAFJSA-N
MW471.54 g/mol
LogP3.18
Rot. Bonds4

About 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

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 (PubChem CID 175718321) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID175718321
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name10-(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
SMILES[H]/N=c1/nc(-c2ccc(N3CCNCC3)cc2F)c2cc(-c3ccccc3OC)c3n(c-2n1)CCN3
InChIInChI=1S/C26H26FN7O/c1-35-22-5-3-2-4-17(22)19-15-20-23(31-26(28)32-25(20)34-13-10-30-24(19)34)18-7-6-16(14-21(18)27)33-11-8-29-9-12-33/h2-7,14-15,28-30H,8-13H2,1H3/b28-26-
InChIKeyPJMSIHDOHYQPAA-SGEDCAFJSA-N
XLogP3.18
TPSA91.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

1-(3,4-difluoro-5-methoxyphenyl)piperazine;ethane
CID 145414301
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
ethane;1-(3-methoxy-4-methylphenyl)piperazine
CID 144693036
6-[2-(3-fluorophenyl)pyrazol-3-yl]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine;hydrochloride
CID 174770617
1-(3,4-dimethoxyphenyl)piperazine;dihydrochloride
CID 22625407
4-[2-(4-fluorophenyl)pyrazol-3-yl]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine
CID 78324069
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-(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
3-(2,4-difluorophenyl)-1-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4235305
2-methoxy-4-piperazin-1-ylphenol
CID 24820540
4-(2-methoxyphenyl)-5-piperazin-1-ylpyrimidin-2-amine
CID 117211251
ethane;1-(4-ethyl-3-methoxyphenyl)piperazine
CID 176935078

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=c1/nc(-c2ccc(N3CCNCC3)cc2F)c2cc(-c3ccccc3OC)c3n(c-2n1)CCN3.
What is the InChIKey of 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?
The InChIKey is PJMSIHDOHYQPAA-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H26FN7O/c1-35-22-5-3-2-4-17(22)19-15-20-23(31-26(28)32-25(20)34-13-10-30-24(19)34)18-7-6-16(14-21(18)27)33-11-8-29-9-12-33/h2-7,14-15,28-30H,8-13H2,1H3/b28-26-.
What are the key properties of 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?
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 has a molecular weight of 471.54 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175718321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).