[(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone

C24H32FN7O2 — CID 170336918

IUPAC[(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone
SMILESCCC12CNc3nnc(-c4cccc(F)c4O)cc3N1CCN(C(=O)N1C[C@H](C)NC[C@H]1C)C2
InChIInChI=1S/C24H32FN7O2/c1-4-24-13-27-22-20(10-19(28-29-22)17-6-5-7-18(25)21(17)33)32(24)9-8-30(14-24)23(34)31-12-15(2)26-11-16(31)3/h5-7,10,15-16,26,33H,4,8-9,11-14H2,1-3H3,(H,27,29)/t15-,16+,24?/m0/s1
InChIKeyLPZGDQCYBOQSDA-CAFRZEFWSA-N
MW469.57 g/mol
LogP2.49
Rot. Bonds2

About [(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone

[(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone (PubChem CID 170336918) has the molecular formula C24H32FN7O2 and a molecular weight of 469.57 g/mol. Its IUPAC name is [(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone.

Molecular Properties

Compound Name[(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone
PubChem CID170336918
Molecular FormulaC24H32FN7O2
Molecular Weight469.57 g/mol
Exact Mass469.26
IUPAC Name[(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone
SMILESCCC12CNc3nnc(-c4cccc(F)c4O)cc3N1CCN(C(=O)N1C[C@H](C)NC[C@H]1C)C2
InChIInChI=1S/C24H32FN7O2/c1-4-24-13-27-22-20(10-19(28-29-22)17-6-5-7-18(25)21(17)33)32(24)9-8-30(14-24)23(34)31-12-15(2)26-11-16(31)3/h5-7,10,15-16,26,33H,4,8-9,11-14H2,1-3H3,(H,27,29)/t15-,16+,24?/m0/s1
InChIKeyLPZGDQCYBOQSDA-CAFRZEFWSA-N
XLogP2.49
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone?
The IUPAC name of [(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone (CID 170336918) is [(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone.
What is the SMILES notation for [(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone?
The canonical SMILES for [(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone is CCC12CNc3nnc(-c4cccc(F)c4O)cc3N1CCN(C(=O)N1C[C@H](C)NC[C@H]1C)C2.
What is the InChIKey of [(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone?
The InChIKey is LPZGDQCYBOQSDA-CAFRZEFWSA-N. The full InChI is InChI=1S/C24H32FN7O2/c1-4-24-13-27-22-20(10-19(28-29-22)17-6-5-7-18(25)21(17)33)32(24)9-8-30(14-24)23(34)31-12-15(2)26-11-16(31)3/h5-7,10,15-16,26,33H,4,8-9,11-14H2,1-3H3,(H,27,29)/t15-,16+,24?/m0/s1.
What are the key properties of [(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone?
[(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone has a molecular weight of 469.57 g/mol, XLogP of 2.49, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone is sourced from PubChem (CID 170336918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).