tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;methyl 3-methylimidazole-4-carboxylate;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;methyl 3-methylimidazole-4-carboxylate;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;methyl 3-methylimidazole-4-carboxylate;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone

tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;methyl 3-methylimidazole-4-carboxylate;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone (PubChem CID 159967849) has the molecular formula C65H73BrCl2F6N12O8 and a molecular weight of 1415.17 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;methyl 3-methylimidazole-4-carboxylate;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone.

Molecular Properties

Compound Name	tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;methyl 3-methylimidazole-4-carboxylate;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone
PubChem CID	159967849
Molecular Formula	C65H73BrCl2F6N12O8
Molecular Weight	1415.17 g/mol
Exact Mass	1412.41
IUPAC Name	tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;methyl 3-methylimidazole-4-carboxylate;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone
SMILES	C.CC(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1.COC(=O)c1cncn1C.Cn1cncc1C(=O)C(F)(F)F.Cn1cncc1C(O)(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)C(F)(F)F
InChI	InChI=1S/C29H31ClF3N5O3.C23H25BrClN3O2.C6H5F3N2O.C6H8N2O2.CH4/c1-27(2,3)41-26(39)38-12-10-37(11-13-38)25-20-8-7-19(30)15-21(20)22(14-18-6-5-9-35-24(18)25)28(40,29(31,32)33)23-16-34-17-36(23)4;1-23(2,3)30-22(29)28-11-9-27(10-12-28)21-17-7-6-16(25)14-18(17)19(24)13-15-5-4-8-26-20(15)21;1-11-3-10-2-4(11)5(12)6(7,8)9;1-8-4-7-3-5(8)6(9)10-2;/h5-9,14-17,25,40H,10-13H2,1-4H3;4-8,13-14,21H,9-12H2,1-3H3;2-3H,1H3;3-4H,1-2H3;1H4/t25-,28?;21-;;;/m00.../s1
InChIKey	OEDWEXPVKWDFTM-NPNGRMEZSA-N
XLogP	13.01
TPSA	208.40 Å²
H-Bond Donors	1
H-Bond Acceptors	18
Rotatable Bonds	6
Heavy Atoms	94
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.17
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;methyl 3-methylimidazole-4-carboxylate;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;methyl 3-methylimidazole-4-carboxylate;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone?

The IUPAC name of tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;methyl 3-methylimidazole-4-carboxylate;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone (CID 159967849) is tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;methyl 3-methylimidazole-4-carboxylate;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone.

What is the SMILES notation for tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;methyl 3-methylimidazole-4-carboxylate;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone?

The canonical SMILES for tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;methyl 3-methylimidazole-4-carboxylate;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone is C.CC(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1.COC(=O)c1cncn1C.Cn1cncc1C(=O)C(F)(F)F.Cn1cncc1C(O)(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;methyl 3-methylimidazole-4-carboxylate;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone?

The InChIKey is OEDWEXPVKWDFTM-NPNGRMEZSA-N. The full InChI is InChI=1S/C29H31ClF3N5O3.C23H25BrClN3O2.C6H5F3N2O.C6H8N2O2.CH4/c1-27(2,3)41-26(39)38-12-10-37(11-13-38)25-20-8-7-19(30)15-21(20)22(14-18-6-5-9-35-24(18)25)28(40,29(31,32)33)23-16-34-17-36(23)4;1-23(2,3)30-22(29)28-11-9-27(10-12-28)21-17-7-6-16(25)14-18(17)19(24)13-15-5-4-8-26-20(15)21;1-11-3-10-2-4(11)5(12)6(7,8)9;1-8-4-7-3-5(8)6(9)10-2;/h5-9,14-17,25,40H,10-13H2,1-4H3;4-8,13-14,21H,9-12H2,1-3H3;2-3H,1H3;3-4H,1-2H3;1H4/t25-,28?;21-;;;/m00.../s1.

What are the key properties of tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;methyl 3-methylimidazole-4-carboxylate;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone?

Where does this data come from?

All data for tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;methyl 3-methylimidazole-4-carboxylate;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone is sourced from PubChem (CID 159967849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).