tert-butyl N-[(1S,1'S,3R,4'R,6'S,7'Z,14'S)-4'-(1,1-dioxo-1λ6-thia-2-azaspiro[2.2]pentane-2-carbonyl)-1-(3-fluoroazetidin-1-yl)-9-methoxy-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

C42H50F4N6O9S — CID 90060110

IUPACtert-butyl N-[(1S,1'S,3R,4'R,6'S,7'Z,14'S)-4'-(1,1-dioxo-1λ6-thia-2-azaspiro[2.2]pentane-2-carbonyl)-1-(3-fluoroazetidin-1-yl)-9-methoxy-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
SMILESCOc1ccc2nc(C(F)(F)F)c3c(c2c1)[C@@H](N1CC(F)C1)C[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)N5C6(CC6)S5(=O)=O)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1)O3
InChIInChI=1S/C42H50F4N6O9S/c1-38(2,3)61-37(56)48-28-11-9-7-5-6-8-10-23-17-41(23,36(55)52-40(14-15-40)62(52,57)58)49-34(53)30-19-39(22-51(30)35(28)54)18-29(50-20-24(43)21-50)31-26-16-25(59-4)12-13-27(26)47-33(32(31)60-39)42(44,45)46/h8,10,12-13,16,23-24,28-30H,5-7,9,11,14-15,17-22H2,1-4H3,(H,48,56)(H,49,53)/b10-8-/t23-,28+,29+,30+,39-,41-,52?/m1/s1
InChIKeyRFTSFLGMNBLVIZ-NPMDAXJOSA-N
MW890.95 g/mol
LogP5.03
Rot. Bonds4

About tert-butyl N-[(1S,1'S,3R,4'R,6'S,7'Z,14'S)-4'-(1,1-dioxo-1λ6-thia-2-azaspiro[2.2]pentane-2-carbonyl)-1-(3-fluoroazetidin-1-yl)-9-methoxy-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

tert-butyl N-[(1S,1'S,3R,4'R,6'S,7'Z,14'S)-4'-(1,1-dioxo-1λ6-thia-2-azaspiro[2.2]pentane-2-carbonyl)-1-(3-fluoroazetidin-1-yl)-9-methoxy-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (PubChem CID 90060110) has the molecular formula C42H50F4N6O9S and a molecular weight of 890.95 g/mol. Its IUPAC name is tert-butyl N-[(1S,1'S,3R,4'R,6'S,7'Z,14'S)-4'-(1,1-dioxo-1λ6-thia-2-azaspiro[2.2]pentane-2-carbonyl)-1-(3-fluoroazetidin-1-yl)-9-methoxy-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,1'S,3R,4'R,6'S,7'Z,14'S)-4'-(1,1-dioxo-1λ6-thia-2-azaspiro[2.2]pentane-2-carbonyl)-1-(3-fluoroazetidin-1-yl)-9-methoxy-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
PubChem CID90060110
Molecular FormulaC42H50F4N6O9S
Molecular Weight890.95 g/mol
Exact Mass890.33
IUPAC Nametert-butyl N-[(1S,1'S,3R,4'R,6'S,7'Z,14'S)-4'-(1,1-dioxo-1λ6-thia-2-azaspiro[2.2]pentane-2-carbonyl)-1-(3-fluoroazetidin-1-yl)-9-methoxy-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
SMILESCOc1ccc2nc(C(F)(F)F)c3c(c2c1)[C@@H](N1CC(F)C1)C[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)N5C6(CC6)S5(=O)=O)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1)O3
InChIInChI=1S/C42H50F4N6O9S/c1-38(2,3)61-37(56)48-28-11-9-7-5-6-8-10-23-17-41(23,36(55)52-40(14-15-40)62(52,57)58)49-34(53)30-19-39(22-51(30)35(28)54)18-29(50-20-24(43)21-50)31-26-16-25(59-4)12-13-27(26)47-33(32(31)60-39)42(44,45)46/h8,10,12-13,16,23-24,28-30H,5-7,9,11,14-15,17-22H2,1-4H3,(H,48,56)(H,49,53)/b10-8-/t23-,28+,29+,30+,39-,41-,52?/m1/s1
InChIKeyRFTSFLGMNBLVIZ-NPMDAXJOSA-N
XLogP5.03
TPSA176.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.95
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,1'S,3R,4'R,6'S,7'Z,14'S)-4'-(1,1-dioxo-1λ6-thia-2-azaspiro[2.2]pentane-2-carbonyl)-1-(3-fluoroazetidin-1-yl)-9-methoxy-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[9-methoxy-4'-[[(1-methylcyclopropyl)sulfonylamino]methyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
CID 123282120
tert-butyl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-1-ethyl-1-fluoro-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 162593561
tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-10'-fluoro-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate
CID 140634725
propan-2-yl N-[5-cyclopropyl-4'-(1,1-dioxothiazetidine-2-carbonyl)-1-fluoro-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 123389399
tert-butyl N-[9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate
CID 123746688
ethyl 1-chloro-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxylate
CID 123978705
tert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 144571123
tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 73387929
ethyl 2'-methoxy-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10',16-trioxo-6'-(trifluoromethyl)spiro[3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-19,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-4-carboxylate
CID 123896754
3,3-dimethylbutan-2-yl 2-[(1R,1'S,3S,4'R,6'S,7'Z,14'R)-1-fluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
CID 160540448
tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 90060069
tert-butyl N-[1'-fluoro-9'-methoxy-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate
CID 123976677

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,1'S,3R,4'R,6'S,7'Z,14'S)-4'-(1,1-dioxo-1λ6-thia-2-azaspiro[2.2]pentane-2-carbonyl)-1-(3-fluoroazetidin-1-yl)-9-methoxy-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,1'S,3R,4'R,6'S,7'Z,14'S)-4'-(1,1-dioxo-1λ6-thia-2-azaspiro[2.2]pentane-2-carbonyl)-1-(3-fluoroazetidin-1-yl)-9-methoxy-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (CID 90060110) is tert-butyl N-[(1S,1'S,3R,4'R,6'S,7'Z,14'S)-4'-(1,1-dioxo-1λ6-thia-2-azaspiro[2.2]pentane-2-carbonyl)-1-(3-fluoroazetidin-1-yl)-9-methoxy-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,1'S,3R,4'R,6'S,7'Z,14'S)-4'-(1,1-dioxo-1λ6-thia-2-azaspiro[2.2]pentane-2-carbonyl)-1-(3-fluoroazetidin-1-yl)-9-methoxy-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,1'S,3R,4'R,6'S,7'Z,14'S)-4'-(1,1-dioxo-1λ6-thia-2-azaspiro[2.2]pentane-2-carbonyl)-1-(3-fluoroazetidin-1-yl)-9-methoxy-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is COc1ccc2nc(C(F)(F)F)c3c(c2c1)[C@@H](N1CC(F)C1)C[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)N5C6(CC6)S5(=O)=O)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1)O3.
What is the InChIKey of tert-butyl N-[(1S,1'S,3R,4'R,6'S,7'Z,14'S)-4'-(1,1-dioxo-1λ6-thia-2-azaspiro[2.2]pentane-2-carbonyl)-1-(3-fluoroazetidin-1-yl)-9-methoxy-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?
The InChIKey is RFTSFLGMNBLVIZ-NPMDAXJOSA-N. The full InChI is InChI=1S/C42H50F4N6O9S/c1-38(2,3)61-37(56)48-28-11-9-7-5-6-8-10-23-17-41(23,36(55)52-40(14-15-40)62(52,57)58)49-34(53)30-19-39(22-51(30)35(28)54)18-29(50-20-24(43)21-50)31-26-16-25(59-4)12-13-27(26)47-33(32(31)60-39)42(44,45)46/h8,10,12-13,16,23-24,28-30H,5-7,9,11,14-15,17-22H2,1-4H3,(H,48,56)(H,49,53)/b10-8-/t23-,28+,29+,30+,39-,41-,52?/m1/s1.
What are the key properties of tert-butyl N-[(1S,1'S,3R,4'R,6'S,7'Z,14'S)-4'-(1,1-dioxo-1λ6-thia-2-azaspiro[2.2]pentane-2-carbonyl)-1-(3-fluoroazetidin-1-yl)-9-methoxy-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?
tert-butyl N-[(1S,1'S,3R,4'R,6'S,7'Z,14'S)-4'-(1,1-dioxo-1λ6-thia-2-azaspiro[2.2]pentane-2-carbonyl)-1-(3-fluoroazetidin-1-yl)-9-methoxy-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate has a molecular weight of 890.95 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,1'S,3R,4'R,6'S,7'Z,14'S)-4'-(1,1-dioxo-1λ6-thia-2-azaspiro[2.2]pentane-2-carbonyl)-1-(3-fluoroazetidin-1-yl)-9-methoxy-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is sourced from PubChem (CID 90060110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).