1-[[[tert-butyl(dimethyl)silyl]amino]-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea

C32H53FN6O3SSi2 — CID 154662133

IUPAC1-[[[tert-butyl(dimethyl)silyl]amino]-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
SMILESC[C@H](Cn1cc(F)c(S(=O)(=NC(=O)Nc2c3c(nc4c2CCC42CC2)CCC3)N[Si](C)(C)C(C)(C)C)n1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H53FN6O3SSi2/c1-21(42-45(10,11)31(5,6)7)19-39-20-24(33)28(36-39)43(41,38-44(8,9)30(2,3)4)37-29(40)35-26-22-13-12-14-25(22)34-27-23(26)15-16-32(27)17-18-32/h20-21H,12-19H2,1-11H3,(H2,34,35,37,38,40,41)/t21-,43?/m1/s1
InChIKeySGLCENSSDCCRNA-RHFPFWBRSA-N
MW677.05 g/mol
LogP7.86
Rot. Bonds8

About 1-[[[tert-butyl(dimethyl)silyl]amino]-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea

1-[[[tert-butyl(dimethyl)silyl]amino]-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea (PubChem CID 154662133) has the molecular formula C32H53FN6O3SSi2 and a molecular weight of 677.05 g/mol. Its IUPAC name is 1-[[[tert-butyl(dimethyl)silyl]amino]-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea.

Molecular Properties

Compound Name1-[[[tert-butyl(dimethyl)silyl]amino]-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
PubChem CID154662133
Molecular FormulaC32H53FN6O3SSi2
Molecular Weight677.05 g/mol
Exact Mass676.34
IUPAC Name1-[[[tert-butyl(dimethyl)silyl]amino]-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
SMILESC[C@H](Cn1cc(F)c(S(=O)(=NC(=O)Nc2c3c(nc4c2CCC42CC2)CCC3)N[Si](C)(C)C(C)(C)C)n1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H53FN6O3SSi2/c1-21(42-45(10,11)31(5,6)7)19-39-20-24(33)28(36-39)43(41,38-44(8,9)30(2,3)4)37-29(40)35-26-22-13-12-14-25(22)34-27-23(26)15-16-32(27)17-18-32/h20-21H,12-19H2,1-11H3,(H2,34,35,37,38,40,41)/t21-,43?/m1/s1
InChIKeySGLCENSSDCCRNA-RHFPFWBRSA-N
XLogP7.86
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.05
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[[tert-butyl(dimethyl)silyl]amino]-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea?
The IUPAC name of 1-[[[tert-butyl(dimethyl)silyl]amino]-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea (CID 154662133) is 1-[[[tert-butyl(dimethyl)silyl]amino]-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea.
What is the SMILES notation for 1-[[[tert-butyl(dimethyl)silyl]amino]-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea?
The canonical SMILES for 1-[[[tert-butyl(dimethyl)silyl]amino]-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea is C[C@H](Cn1cc(F)c(S(=O)(=NC(=O)Nc2c3c(nc4c2CCC42CC2)CCC3)N[Si](C)(C)C(C)(C)C)n1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[[[tert-butyl(dimethyl)silyl]amino]-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea?
The InChIKey is SGLCENSSDCCRNA-RHFPFWBRSA-N. The full InChI is InChI=1S/C32H53FN6O3SSi2/c1-21(42-45(10,11)31(5,6)7)19-39-20-24(33)28(36-39)43(41,38-44(8,9)30(2,3)4)37-29(40)35-26-22-13-12-14-25(22)34-27-23(26)15-16-32(27)17-18-32/h20-21H,12-19H2,1-11H3,(H2,34,35,37,38,40,41)/t21-,43?/m1/s1.
What are the key properties of 1-[[[tert-butyl(dimethyl)silyl]amino]-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea?
1-[[[tert-butyl(dimethyl)silyl]amino]-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea has a molecular weight of 677.05 g/mol, XLogP of 7.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[tert-butyl(dimethyl)silyl]amino]-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea is sourced from PubChem (CID 154662133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).