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

C32H52FN6O3SSi2+ — CID 167370932

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 167370932) has the molecular formula C32H52FN6O3SSi2+ and a molecular weight of 676.04 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 Name: 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: 167370932
• Molecular Formula: C32H52FN6O3SSi2+
• Molecular Weight: 676.04 g/mol
• Exact Mass: 675.33
• IUPAC Name: 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
• SMILES: C[C@H](Cn1cc(F)c(S(=O)(=NC(=O)Nc2c3c(nc4c2CCC42[CH+]C2)CCC3)N[Si](C)(C)C(C)(C)C)n1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C32H51FN6O3SSi2/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/h17,20-21H,12-16,18-19H2,1-11H3,(H-,34,35,37,38,40,41)/p+1/t21-,32?,43?/m1/s1
• InChIKey: VLICFVWIOXWKOV-YTWOUKNSSA-O
• XLogP: 7.68
• TPSA: 110.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.04
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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 167370932) 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(nc4c2CCC42[CH+]C2)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 VLICFVWIOXWKOV-YTWOUKNSSA-O. The full InChI is InChI=1S/C32H51FN6O3SSi2/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/h17,20-21H,12-16,18-19H2,1-11H3,(H-,34,35,37,38,40,41)/p+1/t21-,32?,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 676.04 g/mol, XLogP of 7.68, 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 167370932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).