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

C28H30Cl2F2N4O4S — CID 164542002

IUPACtert-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
SMILESCO[C@@H]1CSc2c(-c3cc(Cl)c(F)cc3F)c(Cl)cc3c(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)nc(=O)n(c23)C1
InChIInChI=1S/C28H30Cl2F2N4O4S/c1-14-11-34(27(38)40-28(2,3)4)6-7-35(14)25-17-9-19(30)22(16-8-18(29)21(32)10-20(16)31)24-23(17)36(26(37)33-25)12-15(39-5)13-41-24/h8-10,14-15H,6-7,11-13H2,1-5H3/t14-,15-/m0/s1
InChIKeyXSNQDWSWWXUGOR-GJZGRUSLSA-N
MW627.54 g/mol
LogP6.21
Rot. Bonds3

About 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

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 (PubChem CID 164542002) has the molecular formula C28H30Cl2F2N4O4S and a molecular weight of 627.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID164542002
Molecular FormulaC28H30Cl2F2N4O4S
Molecular Weight627.54 g/mol
Exact Mass626.13
IUPAC Nametert-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
SMILESCO[C@@H]1CSc2c(-c3cc(Cl)c(F)cc3F)c(Cl)cc3c(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)nc(=O)n(c23)C1
InChIInChI=1S/C28H30Cl2F2N4O4S/c1-14-11-34(27(38)40-28(2,3)4)6-7-35(14)25-17-9-19(30)22(16-8-18(29)21(32)10-20(16)31)24-23(17)36(26(37)33-25)12-15(39-5)13-41-24/h8-10,14-15H,6-7,11-13H2,1-5H3/t14-,15-/m0/s1
InChIKeyXSNQDWSWWXUGOR-GJZGRUSLSA-N
XLogP6.21
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.54
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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-(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 (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
(12R)-7-chloro-8-(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 156520474
(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
(12S)-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-7-methyl-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
CID 165029329
[(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
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 (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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1CSc2c(-c3cc(Cl)c(F)cc3F)c(Cl)cc3c(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)nc(=O)n(c23)C1.
What is the InChIKey of 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?
The InChIKey is XSNQDWSWWXUGOR-GJZGRUSLSA-N. The full InChI is InChI=1S/C28H30Cl2F2N4O4S/c1-14-11-34(27(38)40-28(2,3)4)6-7-35(14)25-17-9-19(30)22(16-8-18(29)21(32)10-20(16)31)24-23(17)36(26(37)33-25)12-15(39-5)13-41-24/h8-10,14-15H,6-7,11-13H2,1-5H3/t14-,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 627.54 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164542002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).