tert-butyl (1R)-1-[1,3-benzothiazole-6-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate

C26H24F2N4O4S — CID 175844794

IUPACtert-butyl (1R)-1-[1,3-benzothiazole-6-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate
SMILESCN(C(=O)c1ccc2ncsc2c1)[C@H]1CN(C(=O)OC(C)(C)C)Cc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C26H24F2N4O4S/c1-26(2,3)36-25(35)32-10-19-22(14-8-16(27)17(28)9-15(14)23(33)30-19)20(11-32)31(4)24(34)13-5-6-18-21(7-13)37-12-29-18/h5-9,12,20H,10-11H2,1-4H3,(H,30,33)/t20-/m0/s1
InChIKeyDJDWPOVGRXRAIB-FQEVSTJZSA-N
MW526.57 g/mol
LogP4.98
Rot. Bonds2

About tert-butyl (1R)-1-[1,3-benzothiazole-6-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate

tert-butyl (1R)-1-[1,3-benzothiazole-6-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate (PubChem CID 175844794) has the molecular formula C26H24F2N4O4S and a molecular weight of 526.57 g/mol. Its IUPAC name is tert-butyl (1R)-1-[1,3-benzothiazole-6-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-1-[1,3-benzothiazole-6-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate
PubChem CID175844794
Molecular FormulaC26H24F2N4O4S
Molecular Weight526.57 g/mol
Exact Mass526.15
IUPAC Nametert-butyl (1R)-1-[1,3-benzothiazole-6-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate
SMILESCN(C(=O)c1ccc2ncsc2c1)[C@H]1CN(C(=O)OC(C)(C)C)Cc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C26H24F2N4O4S/c1-26(2,3)36-25(35)32-10-19-22(14-8-16(27)17(28)9-15(14)23(33)30-19)20(11-32)31(4)24(34)13-5-6-18-21(7-13)37-12-29-18/h5-9,12,20H,10-11H2,1-4H3,(H,30,33)/t20-/m0/s1
InChIKeyDJDWPOVGRXRAIB-FQEVSTJZSA-N
XLogP4.98
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R)-1-[1,3-benzothiazole-6-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1R)-1-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate
CID 175844838
N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1,3-benzothiazole-5-carboxamide
CID 166526851
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylquinoline-6-carboxamide
CID 166526889
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(2-hydroxypropan-2-yl)-N-methylbenzamide
CID 166526393
N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 166526836
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-(4-fluorophenoxy)-N-methylbenzamide
CID 166525975
tert-butyl 7-[1,3-benzothiazol-6-yl-[(6-fluoroquinolin-2-yl)methyl]amino]-2-azaspiro[3.5]nonane-2-carboxylate
CID 177169578
N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylimidazo[1,2-a]pyridine-6-carboxamide
CID 166526952
N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(3-fluorophenoxy)-N-methylbenzamide
CID 166526093
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(3-fluorophenyl)-N-methylbenzamide
CID 167525062
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluorophenoxy)-N-methylbenzamide
CID 166526345
N-[(1R)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 166526823

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-1-[1,3-benzothiazole-6-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate?
The IUPAC name of tert-butyl (1R)-1-[1,3-benzothiazole-6-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate (CID 175844794) is tert-butyl (1R)-1-[1,3-benzothiazole-6-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate.
What is the SMILES notation for tert-butyl (1R)-1-[1,3-benzothiazole-6-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate?
The canonical SMILES for tert-butyl (1R)-1-[1,3-benzothiazole-6-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate is CN(C(=O)c1ccc2ncsc2c1)[C@H]1CN(C(=O)OC(C)(C)C)Cc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of tert-butyl (1R)-1-[1,3-benzothiazole-6-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate?
The InChIKey is DJDWPOVGRXRAIB-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24F2N4O4S/c1-26(2,3)36-25(35)32-10-19-22(14-8-16(27)17(28)9-15(14)23(33)30-19)20(11-32)31(4)24(34)13-5-6-18-21(7-13)37-12-29-18/h5-9,12,20H,10-11H2,1-4H3,(H,30,33)/t20-/m0/s1.
What are the key properties of tert-butyl (1R)-1-[1,3-benzothiazole-6-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate?
tert-butyl (1R)-1-[1,3-benzothiazole-6-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate has a molecular weight of 526.57 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-1-[1,3-benzothiazole-6-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate is sourced from PubChem (CID 175844794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).