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

C37H37F3N4O8S — CID 90112267

IUPACtert-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
SMILESCOc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2cc3oc(=O)n(CCc4ccccc4C4(F)CN(C(=O)OC(C)(C)C)C4)c3cc2F)c(OC)c1
InChIInChI=1S/C37H37F3N4O8S/c1-36(2,3)52-34(45)42-21-37(40,22-42)26-10-7-6-9-23(26)15-16-43-28-18-27(38)31(19-30(28)51-35(43)46)53(47,48)44(33-12-8-11-32(39)41-33)20-24-13-14-25(49-4)17-29(24)50-5/h6-14,17-19H,15-16,20-22H2,1-5H3
InChIKeyLJLSVTZPWIHAAS-UHFFFAOYSA-N
MW754.78 g/mol
LogP6.34
Rot. Bonds11

About 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

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 (PubChem CID 90112267) has the molecular formula C37H37F3N4O8S and a molecular weight of 754.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID90112267
Molecular FormulaC37H37F3N4O8S
Molecular Weight754.78 g/mol
Exact Mass754.23
IUPAC Nametert-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
SMILESCOc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2cc3oc(=O)n(CCc4ccccc4C4(F)CN(C(=O)OC(C)(C)C)C4)c3cc2F)c(OC)c1
InChIInChI=1S/C37H37F3N4O8S/c1-36(2,3)52-34(45)42-21-37(40,22-42)26-10-7-6-9-23(26)15-16-43-28-18-27(38)31(19-30(28)51-35(43)46)53(47,48)44(33-12-8-11-32(39)41-33)20-24-13-14-25(49-4)17-29(24)50-5/h6-14,17-19H,15-16,20-22H2,1-5H3
InChIKeyLJLSVTZPWIHAAS-UHFFFAOYSA-N
XLogP6.34
TPSA133.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.78
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide
CID 146421904
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 134586533
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
4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide
CID 177005888
tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate
CID 146278733
tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate
CID 167185260
tert-butyl 7'-fluoro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 156806432
6-chloro-3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 9241011
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide
CID 134598808
tert-butyl 3-[2-[1-(6-chlorosulfonyl-4-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]-3-fluoroazetidine-1-carboxylate
CID 135376833
tert-butyl (2S)-2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate
CID 129251646

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2cc3oc(=O)n(CCc4ccccc4C4(F)CN(C(=O)OC(C)(C)C)C4)c3cc2F)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is LJLSVTZPWIHAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N4O8S/c1-36(2,3)52-34(45)42-21-37(40,22-42)26-10-7-6-9-23(26)15-16-43-28-18-27(38)31(19-30(28)51-35(43)46)53(47,48)44(33-12-8-11-32(39)41-33)20-24-13-14-25(49-4)17-29(24)50-5/h6-14,17-19H,15-16,20-22H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 754.78 g/mol, XLogP of 6.34, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90112267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).