tert-butyl-[3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]oxetan-3-yl]oxy-dimethylsilane

C36H44FN5O3Si — CID 131748398

IUPACtert-butyl-[3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]oxetan-3-yl]oxy-dimethylsilane
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C4(O[Si](C)(C)C(C)(C)C)COC4)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C36H44FN5O3Si/c1-23-33(41(5)40-39-23)26-18-31-32(38-20-26)29-13-10-27(36(21-44-22-36)45-46(6,7)35(2,3)4)19-30(29)42(31)34(25-14-16-43-17-15-25)24-8-11-28(37)12-9-24/h8-13,18-20,25,34H,14-17,21-22H2,1-7H3
InChIKeyRYEAADNSEQQIFV-UHFFFAOYSA-N
MW641.86 g/mol
LogP7.70
Rot. Bonds7

About tert-butyl-[3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]oxetan-3-yl]oxy-dimethylsilane

tert-butyl-[3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]oxetan-3-yl]oxy-dimethylsilane (PubChem CID 131748398) has the molecular formula C36H44FN5O3Si and a molecular weight of 641.86 g/mol. Its IUPAC name is tert-butyl-[3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]oxetan-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]oxetan-3-yl]oxy-dimethylsilane
PubChem CID131748398
Molecular FormulaC36H44FN5O3Si
Molecular Weight641.86 g/mol
Exact Mass641.32
IUPAC Nametert-butyl-[3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]oxetan-3-yl]oxy-dimethylsilane
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C4(O[Si](C)(C)C(C)(C)C)COC4)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C36H44FN5O3Si/c1-23-33(41(5)40-39-23)26-18-31-32(38-20-26)29-13-10-27(36(21-44-22-36)45-46(6,7)35(2,3)4)19-30(29)42(31)34(25-14-16-43-17-15-25)24-8-11-28(37)12-9-24/h8-13,18-20,25,34H,14-17,21-22H2,1-7H3
InChIKeyRYEAADNSEQQIFV-UHFFFAOYSA-N
XLogP7.70
TPSA76.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.86
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 tert-butyl-[3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]oxetan-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]oxetan-3-yl]oxy-dimethylsilane (CID 131748398) is tert-butyl-[3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]oxetan-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]oxetan-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]oxetan-3-yl]oxy-dimethylsilane is Cc1nnn(C)c1-c1cnc2c3ccc(C4(O[Si](C)(C)C(C)(C)C)COC4)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c2c1.
What is the InChIKey of tert-butyl-[3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]oxetan-3-yl]oxy-dimethylsilane?
The InChIKey is RYEAADNSEQQIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN5O3Si/c1-23-33(41(5)40-39-23)26-18-31-32(38-20-26)29-13-10-27(36(21-44-22-36)45-46(6,7)35(2,3)4)19-30(29)42(31)34(25-14-16-43-17-15-25)24-8-11-28(37)12-9-24/h8-13,18-20,25,34H,14-17,21-22H2,1-7H3.
What are the key properties of tert-butyl-[3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]oxetan-3-yl]oxy-dimethylsilane?
tert-butyl-[3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]oxetan-3-yl]oxy-dimethylsilane has a molecular weight of 641.86 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]oxetan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 131748398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).