tert-butyl 4-[2-[1-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C39H40F2N4O8S — CID 135376937

IUPACtert-butyl 4-[2-[1-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2ccc3c(oc(=O)n3C(C)c3ccccc3C3=CCN(C(=O)OC(C)(C)C)CC3)c2F)c(OC)c1
InChIInChI=1S/C39H40F2N4O8S/c1-24(28-10-7-8-11-29(28)25-18-20-43(21-19-25)37(46)53-39(2,3)4)45-30-16-17-32(35(41)36(30)52-38(45)47)54(48,49)44(34-13-9-12-33(40)42-34)23-26-14-15-27(50-5)22-31(26)51-6/h7-18,22,24H,19-21,23H2,1-6H3
InChIKeySGLXIBDGQFNODU-UHFFFAOYSA-N
MW762.83 g/mol
LogP7.31
Rot. Bonds10

About tert-butyl 4-[2-[1-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-[1-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 135376937) has the molecular formula C39H40F2N4O8S and a molecular weight of 762.83 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID135376937
Molecular FormulaC39H40F2N4O8S
Molecular Weight762.83 g/mol
Exact Mass762.25
IUPAC Nametert-butyl 4-[2-[1-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2ccc3c(oc(=O)n3C(C)c3ccccc3C3=CCN(C(=O)OC(C)(C)C)CC3)c2F)c(OC)c1
InChIInChI=1S/C39H40F2N4O8S/c1-24(28-10-7-8-11-29(28)25-18-20-43(21-19-25)37(46)53-39(2,3)4)45-30-16-17-32(35(41)36(30)52-38(45)47)54(48,49)44(34-13-9-12-33(40)42-34)23-26-14-15-27(50-5)22-31(26)51-6/h7-18,22,24H,19-21,23H2,1-6H3
InChIKeySGLXIBDGQFNODU-UHFFFAOYSA-N
XLogP7.31
TPSA133.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.83
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[1-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[2-[2-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3-fluoroazetidine-1-carboxylate
CID 90112267
tert-butyl 4-[2-(1-hydroxypropyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58660089
N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide
CID 146421904
4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177006289
tert-butyl 4-[4-fluoro-3-propan-2-yl-1-tri(propan-2-yl)silylindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140830353
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 134586533
tert-butyl 4-[1-(6-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58945867
tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 21070952
tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate
CID 146278733
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydroindole-1-carboxylic acid
CID 170160059
tert-butyl 8-[1-(6-chlorosulfonyl-5-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142726272

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 135376937) is tert-butyl 4-[2-[1-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2ccc3c(oc(=O)n3C(C)c3ccccc3C3=CCN(C(=O)OC(C)(C)C)CC3)c2F)c(OC)c1.
What is the InChIKey of tert-butyl 4-[2-[1-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is SGLXIBDGQFNODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N4O8S/c1-24(28-10-7-8-11-29(28)25-18-20-43(21-19-25)37(46)53-39(2,3)4)45-30-16-17-32(35(41)36(30)52-38(45)47)54(48,49)44(34-13-9-12-33(40)42-34)23-26-14-15-27(50-5)22-31(26)51-6/h7-18,22,24H,19-21,23H2,1-6H3.
What are the key properties of tert-butyl 4-[2-[1-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-[1-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 762.83 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 135376937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).