4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-chloro-6-(2-fluoro-4-iodophenyl)-12-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

C25H30ClFIN5O4SSi — CID 59519430

IUPAC4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-chloro-6-(2-fluoro-4-iodophenyl)-12-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one
SMILESCn1cnc2c(Cl)c3c(nc21)n(S(=O)(=O)C1(CCO[Si](C)(C)C(C)(C)C)CC1)c(=O)n3-c1ccc(I)cc1F
InChIInChI=1S/C25H30ClFIN5O4SSi/c1-24(2,3)39(5,6)37-12-11-25(9-10-25)38(35,36)33-22-20(18(26)19-21(30-22)31(4)14-29-19)32(23(33)34)17-8-7-15(28)13-16(17)27/h7-8,13-14H,9-12H2,1-6H3
InChIKeyYGOUGPABLWDEEU-UHFFFAOYSA-N
MW706.05 g/mol
LogP5.59
Rot. Bonds7

About 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-chloro-6-(2-fluoro-4-iodophenyl)-12-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-chloro-6-(2-fluoro-4-iodophenyl)-12-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one (PubChem CID 59519430) has the molecular formula C25H30ClFIN5O4SSi and a molecular weight of 706.05 g/mol. Its IUPAC name is 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-chloro-6-(2-fluoro-4-iodophenyl)-12-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one.

Molecular Properties

Compound Name4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-chloro-6-(2-fluoro-4-iodophenyl)-12-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one
PubChem CID59519430
Molecular FormulaC25H30ClFIN5O4SSi
Molecular Weight706.05 g/mol
Exact Mass705.05
IUPAC Name4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-chloro-6-(2-fluoro-4-iodophenyl)-12-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one
SMILESCn1cnc2c(Cl)c3c(nc21)n(S(=O)(=O)C1(CCO[Si](C)(C)C(C)(C)C)CC1)c(=O)n3-c1ccc(I)cc1F
InChIInChI=1S/C25H30ClFIN5O4SSi/c1-24(2,3)39(5,6)37-12-11-25(9-10-25)38(35,36)33-22-20(18(26)19-21(30-22)31(4)14-29-19)32(23(33)34)17-8-7-15(28)13-16(17)27/h7-8,13-14H,9-12H2,1-6H3
InChIKeyYGOUGPABLWDEEU-UHFFFAOYSA-N
XLogP5.59
TPSA101.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.05
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-chloro-6-(2-fluoro-4-iodophenyl)-12-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-chloro-6-(2-fluoro-4-iodophenyl)-12-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one?
The IUPAC name of 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-chloro-6-(2-fluoro-4-iodophenyl)-12-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one (CID 59519430) is 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-chloro-6-(2-fluoro-4-iodophenyl)-12-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one.
What is the SMILES notation for 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-chloro-6-(2-fluoro-4-iodophenyl)-12-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one?
The canonical SMILES for 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-chloro-6-(2-fluoro-4-iodophenyl)-12-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one is Cn1cnc2c(Cl)c3c(nc21)n(S(=O)(=O)C1(CCO[Si](C)(C)C(C)(C)C)CC1)c(=O)n3-c1ccc(I)cc1F.
What is the InChIKey of 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-chloro-6-(2-fluoro-4-iodophenyl)-12-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one?
The InChIKey is YGOUGPABLWDEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFIN5O4SSi/c1-24(2,3)39(5,6)37-12-11-25(9-10-25)38(35,36)33-22-20(18(26)19-21(30-22)31(4)14-29-19)32(23(33)34)17-8-7-15(28)13-16(17)27/h7-8,13-14H,9-12H2,1-6H3.
What are the key properties of 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-chloro-6-(2-fluoro-4-iodophenyl)-12-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one?
4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-chloro-6-(2-fluoro-4-iodophenyl)-12-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one has a molecular weight of 706.05 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-chloro-6-(2-fluoro-4-iodophenyl)-12-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one is sourced from PubChem (CID 59519430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).