tert-butyl (3S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylate

C35H44F2N6O4S — CID 156797542

IUPACtert-butyl (3S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(=O)n3c2c(c1-c1ccc(F)cc1F)SC[C@@H]3CN1CCN(C2COC2)CC1
InChIInChI=1S/C35H44F2N6O4S/c1-21-14-27-30-31(29(21)26-7-6-23(36)15-28(26)37)48-20-24(17-39-8-10-40(11-9-39)25-18-46-19-25)43(30)33(44)38-32(27)42-13-12-41(16-22(42)2)34(45)47-35(3,4)5/h6-7,14-15,22,24-25H,8-13,16-20H2,1-5H3/t22-,24-/m0/s1
InChIKeyLPVDGCGSDSRJMD-UPVQGACJSA-N
MW682.84 g/mol
LogP4.76
Rot. Bonds5

About tert-butyl (3S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 156797542) has the molecular formula C35H44F2N6O4S and a molecular weight of 682.84 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID156797542
Molecular FormulaC35H44F2N6O4S
Molecular Weight682.84 g/mol
Exact Mass682.31
IUPAC Nametert-butyl (3S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(=O)n3c2c(c1-c1ccc(F)cc1F)SC[C@@H]3CN1CCN(C2COC2)CC1
InChIInChI=1S/C35H44F2N6O4S/c1-21-14-27-30-31(29(21)26-7-6-23(36)15-28(26)37)48-20-24(17-39-8-10-40(11-9-39)25-18-46-19-25)43(30)33(44)38-32(27)42-13-12-41(16-22(42)2)34(45)47-35(3,4)5/h6-7,14-15,22,24-25H,8-13,16-20H2,1-5H3/t22-,24-/m0/s1
InChIKeyLPVDGCGSDSRJMD-UPVQGACJSA-N
XLogP4.76
TPSA83.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.84
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 156507349
(12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 164980402
tert-butyl (2S,5S)-4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156507252
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
(12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 165062217
tert-butyl (2S,6R)-4-[(12S)-8-(2,4-difluorophenyl)-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 164541684
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-[(12S)-8-(2,4-difluorophenyl)-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 156507246
tert-butyl (2S,6R)-4-[(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione;sulfane
CID 165076919
tert-butyl 4-[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 167115507
7-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-12-[[1-(oxetan-3-yl)piperidin-4-yl]methyl]-8-(2,4,5-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164541969
(12S)-7-chloro-12-[(4-ethylpiperazin-1-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,5-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164541325

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylate (CID 156797542) is tert-butyl (3S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylate is Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(=O)n3c2c(c1-c1ccc(F)cc1F)SC[C@@H]3CN1CCN(C2COC2)CC1.
What is the InChIKey of tert-butyl (3S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is LPVDGCGSDSRJMD-UPVQGACJSA-N. The full InChI is InChI=1S/C35H44F2N6O4S/c1-21-14-27-30-31(29(21)26-7-6-23(36)15-28(26)37)48-20-24(17-39-8-10-40(11-9-39)25-18-46-19-25)43(30)33(44)38-32(27)42-13-12-41(16-22(42)2)34(45)47-35(3,4)5/h6-7,14-15,22,24-25H,8-13,16-20H2,1-5H3/t22-,24-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 682.84 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 156797542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).