tert-butyl 4-[(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate

C27H28Cl2F2N4O4S — CID 156521185

IUPACtert-butyl 4-[(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate
SMILESCO[C@H]1CSc2c(-c3cc(Cl)c(F)cc3F)c(Cl)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)nc(=O)n(c23)C1
InChIInChI=1S/C27H28Cl2F2N4O4S/c1-27(2,3)39-26(37)34-7-5-33(6-8-34)24-16-10-18(29)21(15-9-17(28)20(31)11-19(15)30)23-22(16)35(25(36)32-24)12-14(38-4)13-40-23/h9-11,14H,5-8,12-13H2,1-4H3/t14-/m1/s1
InChIKeyAOAUDBNWDFEWMI-CQSZACIVSA-N
MW613.51 g/mol
LogP5.83
Rot. Bonds3

About tert-butyl 4-[(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate

tert-butyl 4-[(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate (PubChem CID 156521185) has the molecular formula C27H28Cl2F2N4O4S and a molecular weight of 613.51 g/mol. Its IUPAC name is tert-butyl 4-[(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate
PubChem CID156521185
Molecular FormulaC27H28Cl2F2N4O4S
Molecular Weight613.51 g/mol
Exact Mass612.12
IUPAC Nametert-butyl 4-[(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate
SMILESCO[C@H]1CSc2c(-c3cc(Cl)c(F)cc3F)c(Cl)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)nc(=O)n(c23)C1
InChIInChI=1S/C27H28Cl2F2N4O4S/c1-27(2,3)39-26(37)34-7-5-33(6-8-34)24-16-10-18(29)21(15-9-17(28)20(31)11-19(15)30)23-22(16)35(25(36)32-24)12-14(38-4)13-40-23/h9-11,14H,5-8,12-13H2,1-4H3/t14-/m1/s1
InChIKeyAOAUDBNWDFEWMI-CQSZACIVSA-N
XLogP5.83
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate 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

tert-butyl (3S)-4-[(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 164542002
tert-butyl 4-[7-chloro-8-(5-chloro-2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate
CID 156520587
tert-butyl 4-[8-(3-chloro-4-fluorophenyl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate
CID 167115500
tert-butyl (3S)-4-[(12S)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 156520994
[(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl] piperazine-1-carboxylate
CID 175797325
(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520547
(12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520922
(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156797397
tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 164541472
tert-butyl 4-[8-(2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate
CID 167115557
(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156521323
tert-butyl (3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 164740166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate (CID 156521185) is tert-butyl 4-[(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate is CO[C@H]1CSc2c(-c3cc(Cl)c(F)cc3F)c(Cl)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)nc(=O)n(c23)C1.
What is the InChIKey of tert-butyl 4-[(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate?
The InChIKey is AOAUDBNWDFEWMI-CQSZACIVSA-N. The full InChI is InChI=1S/C27H28Cl2F2N4O4S/c1-27(2,3)39-26(37)34-7-5-33(6-8-34)24-16-10-18(29)21(15-9-17(28)20(31)11-19(15)30)23-22(16)35(25(36)32-24)12-14(38-4)13-40-23/h9-11,14H,5-8,12-13H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl 4-[(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate has a molecular weight of 613.51 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156521185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).