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

C33H35ClF2N4O5S — CID 170033441

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(F)c(Cl)c(-c4c(C(N)=O)ccc(N5CCS(=O)(=O)CC5)c4F)c3CC2(c2ccccc2)C1
InChIInChI=1S/C33H35ClF2N4O5S/c1-32(2,3)45-31(42)39-11-12-40-25-17-23(35)28(34)26(22(25)18-33(40,19-39)20-7-5-4-6-8-20)27-21(30(37)41)9-10-24(29(27)36)38-13-15-46(43,44)16-14-38/h4-10,17H,11-16,18-19H2,1-3H3,(H2,37,41)
InChIKeyNZBUETGETAZKDP-UHFFFAOYSA-N
MW673.18 g/mol
LogP5.13
Rot. Bonds4

About 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

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 (PubChem CID 170033441) has the molecular formula C33H35ClF2N4O5S and a molecular weight of 673.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170033441
Molecular FormulaC33H35ClF2N4O5S
Molecular Weight673.18 g/mol
Exact Mass672.20
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(F)c(Cl)c(-c4c(C(N)=O)ccc(N5CCS(=O)(=O)CC5)c4F)c3CC2(c2ccccc2)C1
InChIInChI=1S/C33H35ClF2N4O5S/c1-32(2,3)45-31(42)39-11-12-40-25-17-23(35)28(34)26(22(25)18-33(40,19-39)20-7-5-4-6-8-20)27-21(30(37)41)9-10-24(29(27)36)38-13-15-46(43,44)16-14-38/h4-10,17H,11-16,18-19H2,1-3H3,(H2,37,41)
InChIKeyNZBUETGETAZKDP-UHFFFAOYSA-N
XLogP5.13
TPSA113.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.18
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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 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 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
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
tert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate
CID 166755679
2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855703
[(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-[(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
2-[5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855839
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
4-[(10aS)-7-fluoro-8-methyl-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl]-1-methylpyrazole-5-carboxamide
CID 170031443

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN2c3cc(F)c(Cl)c(-c4c(C(N)=O)ccc(N5CCS(=O)(=O)CC5)c4F)c3CC2(c2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is NZBUETGETAZKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClF2N4O5S/c1-32(2,3)45-31(42)39-11-12-40-25-17-23(35)28(34)26(22(25)18-33(40,19-39)20-7-5-4-6-8-20)27-21(30(37)41)9-10-24(29(27)36)38-13-15-46(43,44)16-14-38/h4-10,17H,11-16,18-19H2,1-3H3,(H2,37,41).
What are the key properties of 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?
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 has a molecular weight of 673.18 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170033441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).