methyl 4-[3-[4-[4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazin-1-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate

C52H55Cl2F3N4O6Si — CID 174088554

IUPACmethyl 4-[3-[4-[4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazin-1-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate
SMILESCOC(=O)c1cc(F)c(-c2cccc3c2OCN(C(=O)c2c(Cl)cc(N4CCN(CC(F)(F)CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC4)cc2Cl)C3)cc1N1C2CCC1COC2
InChIInChI=1S/C52H55Cl2F3N4O6Si/c1-51(2,3)68(38-13-7-5-8-14-38,39-15-9-6-10-16-39)67-32-52(56,57)31-58-20-22-59(23-21-58)37-24-43(53)47(44(54)25-37)49(62)60-28-34-12-11-17-40(48(34)66-33-60)41-27-46(42(26-45(41)55)50(63)64-4)61-35-18-19-36(61)30-65-29-35/h5-17,24-27,35-36H,18-23,28-33H2,1-4H3
InChIKeyVSAAWTOAJSSDKE-UHFFFAOYSA-N
MW988.02 g/mol
LogP9.28
Rot. Bonds12

About methyl 4-[3-[4-[4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazin-1-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate

methyl 4-[3-[4-[4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazin-1-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate (PubChem CID 174088554) has the molecular formula C52H55Cl2F3N4O6Si and a molecular weight of 988.02 g/mol. Its IUPAC name is methyl 4-[3-[4-[4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazin-1-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-[4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazin-1-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate
PubChem CID174088554
Molecular FormulaC52H55Cl2F3N4O6Si
Molecular Weight988.02 g/mol
Exact Mass986.32
IUPAC Namemethyl 4-[3-[4-[4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazin-1-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate
SMILESCOC(=O)c1cc(F)c(-c2cccc3c2OCN(C(=O)c2c(Cl)cc(N4CCN(CC(F)(F)CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC4)cc2Cl)C3)cc1N1C2CCC1COC2
InChIInChI=1S/C52H55Cl2F3N4O6Si/c1-51(2,3)68(38-13-7-5-8-14-38,39-15-9-6-10-16-39)67-32-52(56,57)31-58-20-22-59(23-21-58)37-24-43(53)47(44(54)25-37)49(62)60-28-34-12-11-17-40(48(34)66-33-60)41-27-46(42(26-45(41)55)50(63)64-4)61-35-18-19-36(61)30-65-29-35/h5-17,24-27,35-36H,18-23,28-33H2,1-4H3
InChIKeyVSAAWTOAJSSDKE-UHFFFAOYSA-N
XLogP9.28
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.02
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[4-[4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazin-1-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-[4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazin-1-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate?
The IUPAC name of methyl 4-[3-[4-[4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazin-1-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate (CID 174088554) is methyl 4-[3-[4-[4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazin-1-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate.
What is the SMILES notation for methyl 4-[3-[4-[4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazin-1-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate?
The canonical SMILES for methyl 4-[3-[4-[4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazin-1-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate is COC(=O)c1cc(F)c(-c2cccc3c2OCN(C(=O)c2c(Cl)cc(N4CCN(CC(F)(F)CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC4)cc2Cl)C3)cc1N1C2CCC1COC2.
What is the InChIKey of methyl 4-[3-[4-[4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazin-1-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate?
The InChIKey is VSAAWTOAJSSDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55Cl2F3N4O6Si/c1-51(2,3)68(38-13-7-5-8-14-38,39-15-9-6-10-16-39)67-32-52(56,57)31-58-20-22-59(23-21-58)37-24-43(53)47(44(54)25-37)49(62)60-28-34-12-11-17-40(48(34)66-33-60)41-27-46(42(26-45(41)55)50(63)64-4)61-35-18-19-36(61)30-65-29-35/h5-17,24-27,35-36H,18-23,28-33H2,1-4H3.
What are the key properties of methyl 4-[3-[4-[4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazin-1-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate?
methyl 4-[3-[4-[4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazin-1-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate has a molecular weight of 988.02 g/mol, XLogP of 9.28, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-[4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazin-1-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate is sourced from PubChem (CID 174088554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).