(2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;hydrofluoride

C63H79BrCl2FN13O6 — CID 161122649

About (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;hydrofluoride

(2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;hydrofluoride (PubChem CID 161122649) has the molecular formula C63H79BrCl2FN13O6 and a molecular weight of 1286.23 g/mol. Its IUPAC name is (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;hydrofluoride.

Molecular Properties

• Compound Name: (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;hydrofluoride
• PubChem CID: 161122649
• Molecular Formula: C63H79BrCl2FN13O6
• Molecular Weight: 1286.23 g/mol
• Exact Mass: 1283.49
• IUPAC Name: (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;hydrofluoride
• SMILES: CCC(=O)c1cncn1C.CCC(O)(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.CN1CCN([C@H]2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1.CON(C)C(=O)c1cncn1C.F.[H][3H]
• InChI: InChI=1S/C30H36ClN5O3.C19H19BrClN3.C7H11N3O2.C7H10N2O.FH.H2/c1-6-30(38,25-18-32-19-34(25)5)24-16-20-8-7-11-33-26(20)27(22-10-9-21(31)17-23(22)24)35-12-14-36(15-13-35)28(37)39-29(2,3)4;1-23-7-9-24(10-8-23)19-15-5-4-14(21)12-16(15)17(20)11-13-3-2-6-22-18(13)19;1-9-5-8-4-6(9)7(11)10(2)12-3;1-3-7(10)6-4-8-5-9(6)2;;/h7-11,16-19,27,38H,6,12-15H2,1-5H3;2-6,11-12,19H,7-10H2,1H3;4-5H,1-3H3;4-5H,3H2,1-2H3;2*1H/t27-,30?;19-;;;;/m00..../s1/i;;;;;1+2
• InChIKey: ULDOVICDJAZCIX-DYYZOATJSA-N
• XLogP: 11.01
• TPSA: 185.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.23
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;hydrofluoride?

The IUPAC name of (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;hydrofluoride (CID 161122649) is (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;hydrofluoride.

What is the SMILES notation for (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;hydrofluoride?

The canonical SMILES for (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;hydrofluoride is CCC(=O)c1cncn1C.CCC(O)(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.CN1CCN([C@H]2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1.CON(C)C(=O)c1cncn1C.F.[H][3H].

What is the InChIKey of (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;hydrofluoride?

The InChIKey is ULDOVICDJAZCIX-DYYZOATJSA-N. The full InChI is InChI=1S/C30H36ClN5O3.C19H19BrClN3.C7H11N3O2.C7H10N2O.FH.H2/c1-6-30(38,25-18-32-19-34(25)5)24-16-20-8-7-11-33-26(20)27(22-10-9-21(31)17-23(22)24)35-12-14-36(15-13-35)28(37)39-29(2,3)4;1-23-7-9-24(10-8-23)19-15-5-4-14(21)12-16(15)17(20)11-13-3-2-6-22-18(13)19;1-9-5-8-4-6(9)7(11)10(2)12-3;1-3-7(10)6-4-8-5-9(6)2;;/h7-11,16-19,27,38H,6,12-15H2,1-5H3;2-6,11-12,19H,7-10H2,1H3;4-5H,1-3H3;4-5H,3H2,1-2H3;2*1H/t27-,30?;19-;;;;/m00..../s1/i;;;;;1+2.

What are the key properties of (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;hydrofluoride?

(2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;hydrofluoride has a molecular weight of 1286.23 g/mol, XLogP of 11.01, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;hydrofluoride is sourced from PubChem (CID 161122649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).