tert-butyl 9-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-carbamoyl-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate

C38H48ClF2N3O5Si — CID 174090232

IUPACtert-butyl 9-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-carbamoyl-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(F)c(Cl)c(-c4c(C(N)=O)ccc(OCCCO[Si](C)(C)C(C)(C)C)c4F)c3CC2(c2ccccc2)C1
InChIInChI=1S/C38H48ClF2N3O5Si/c1-36(2,3)49-35(46)43-17-18-44-28-21-27(40)32(39)30(26(28)22-38(44,23-43)24-13-10-9-11-14-24)31-25(34(42)45)15-16-29(33(31)41)47-19-12-20-48-50(7,8)37(4,5)6/h9-11,13-16,21H,12,17-20,22-23H2,1-8H3,(H2,42,45)
InChIKeyFDWAJMXHQMIZOK-UHFFFAOYSA-N
MW728.35 g/mol
LogP8.68
Rot. Bonds9

About tert-butyl 9-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-carbamoyl-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate

tert-butyl 9-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-carbamoyl-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate (PubChem CID 174090232) has the molecular formula C38H48ClF2N3O5Si and a molecular weight of 728.35 g/mol. Its IUPAC name is tert-butyl 9-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-carbamoyl-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-carbamoyl-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate
PubChem CID174090232
Molecular FormulaC38H48ClF2N3O5Si
Molecular Weight728.35 g/mol
Exact Mass727.30
IUPAC Nametert-butyl 9-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-carbamoyl-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(F)c(Cl)c(-c4c(C(N)=O)ccc(OCCCO[Si](C)(C)C(C)(C)C)c4F)c3CC2(c2ccccc2)C1
InChIInChI=1S/C38H48ClF2N3O5Si/c1-36(2,3)49-35(46)43-17-18-44-28-21-27(40)32(39)30(26(28)22-38(44,23-43)24-13-10-9-11-14-24)31-25(34(42)45)15-16-29(33(31)41)47-19-12-20-48-50(7,8)37(4,5)6/h9-11,13-16,21H,12,17-20,22-23H2,1-8H3,(H2,42,45)
InChIKeyFDWAJMXHQMIZOK-UHFFFAOYSA-N
XLogP8.68
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.35
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 9-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-6-methoxycarbonylphenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate
CID 174090290
tert-butyl 9-[6-carbamoyl-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate
CID 170033441
methyl 2-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)-3-fluoro-4-(2-hydroxyethoxy)benzoate
CID 170033961
tert-butyl 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate
CID 174090096
methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 156856370
methyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
CID 166068366
2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid
CID 172515680
2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 160657913
tert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate
CID 174090339
[(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid
CID 166749067
2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855703
2-[(2S)-2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 162126135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-carbamoyl-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate?
The IUPAC name of tert-butyl 9-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-carbamoyl-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate (CID 174090232) is tert-butyl 9-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-carbamoyl-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 9-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-carbamoyl-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate?
The canonical SMILES for tert-butyl 9-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-carbamoyl-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCN2c3cc(F)c(Cl)c(-c4c(C(N)=O)ccc(OCCCO[Si](C)(C)C(C)(C)C)c4F)c3CC2(c2ccccc2)C1.
What is the InChIKey of tert-butyl 9-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-carbamoyl-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate?
The InChIKey is FDWAJMXHQMIZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClF2N3O5Si/c1-36(2,3)49-35(46)43-17-18-44-28-21-27(40)32(39)30(26(28)22-38(44,23-43)24-13-10-9-11-14-24)31-25(34(42)45)15-16-29(33(31)41)47-19-12-20-48-50(7,8)37(4,5)6/h9-11,13-16,21H,12,17-20,22-23H2,1-8H3,(H2,42,45).
What are the key properties of tert-butyl 9-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-carbamoyl-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate?
tert-butyl 9-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-carbamoyl-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate has a molecular weight of 728.35 g/mol, XLogP of 8.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-carbamoyl-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 174090232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).