[(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone

C30H36ClFN6O — CID 59880862

IUPAC[(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
SMILESCc1cn(C[C@@H]2CCCN(C(=O)[C@H]3CN(C4c5ccc(Cl)cc5CCc5cc(F)cnc54)CCN3C)C2)cn1
InChIInChI=1S/C30H36ClFN6O/c1-20-15-36(19-34-20)16-21-4-3-9-38(17-21)30(39)27-18-37(11-10-35(27)2)29-26-8-7-24(31)12-22(26)5-6-23-13-25(32)14-33-28(23)29/h7-8,12-15,19,21,27,29H,3-6,9-11,16-18H2,1-2H3/t21-,27+,29?/m0/s1
InChIKeyKYFGURMMJXSEHY-UJDDCBOUSA-N
MW551.11 g/mol
LogP4.12
Rot. Bonds4

About [(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone

[(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone (PubChem CID 59880862) has the molecular formula C30H36ClFN6O and a molecular weight of 551.11 g/mol. Its IUPAC name is [(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
PubChem CID59880862
Molecular FormulaC30H36ClFN6O
Molecular Weight551.11 g/mol
Exact Mass550.26
IUPAC Name[(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
SMILESCc1cn(C[C@@H]2CCCN(C(=O)[C@H]3CN(C4c5ccc(Cl)cc5CCc5cc(F)cnc54)CCN3C)C2)cn1
InChIInChI=1S/C30H36ClFN6O/c1-20-15-36(19-34-20)16-21-4-3-9-38(17-21)30(39)27-18-37(11-10-35(27)2)29-26-8-7-24(31)12-22(26)5-6-23-13-25(32)14-33-28(23)29/h7-8,12-15,19,21,27,29H,3-6,9-11,16-18H2,1-2H3/t21-,27+,29?/m0/s1
InChIKeyKYFGURMMJXSEHY-UJDDCBOUSA-N
XLogP4.12
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.11
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-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

Related Compounds

(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide
CID 9809959
4-[(11S)-8-Chloro-6-[(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-N-(4-cyanophenyl)-1-piperazinecarboxamide
CID 46231823
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide
CID 44406950
4-(3-Bromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)-N1-cyclohexyl-N2-[2-(1H-imidazol-5-yl)ethyl]-1,2-piperazinedicarboxamide
CID 44407105
1-(3-Chloro-phenyl)-4-{3-[6-(4-chloro-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one
CID 44458867
2-[4-(4-Chloro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71585715
[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 70794043
1-[(4-Chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
CID 658782
1-(3-Chloro-phenyl)-4-{3-[6-(4-trifluoromethyl-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one
CID 9936676
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-pentanoyl-N-pyrazin-2-ylpiperazine-2-carboxamide
CID 44407039
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-pentanoylpiperazine-2-carboxamide
CID 44407064
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1H-imidazol-2-ylmethyl)-1-pentanoylpiperazine-2-carboxamide
CID 44407069

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone (CID 59880862) is [(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone is Cc1cn(C[C@@H]2CCCN(C(=O)[C@H]3CN(C4c5ccc(Cl)cc5CCc5cc(F)cnc54)CCN3C)C2)cn1.
What is the InChIKey of [(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is KYFGURMMJXSEHY-UJDDCBOUSA-N. The full InChI is InChI=1S/C30H36ClFN6O/c1-20-15-36(19-34-20)16-21-4-3-9-38(17-21)30(39)27-18-37(11-10-35(27)2)29-26-8-7-24(31)12-22(26)5-6-23-13-25(32)14-33-28(23)29/h7-8,12-15,19,21,27,29H,3-6,9-11,16-18H2,1-2H3/t21-,27+,29?/m0/s1.
What are the key properties of [(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?
[(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 551.11 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 59880862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).