tert-butyl 1-[(2,6-difluoro-4-sulfamoylphenyl)methyl]-8-methoxy-2,3-dihydropyrazino[2,3-c][1,8]naphthyridine-4-carboxylate

C23H25F2N5O5S — CID 168873954

IUPACtert-butyl 1-[(2,6-difluoro-4-sulfamoylphenyl)methyl]-8-methoxy-2,3-dihydropyrazino[2,3-c][1,8]naphthyridine-4-carboxylate
SMILESCOc1ccc2c3c(cnc2n1)N(C(=O)OC(C)(C)C)CCN3Cc1c(F)cc(S(N)(=O)=O)cc1F
InChIInChI=1S/C23H25F2N5O5S/c1-23(2,3)35-22(31)30-8-7-29(12-15-16(24)9-13(10-17(15)25)36(26,32)33)20-14-5-6-19(34-4)28-21(14)27-11-18(20)30/h5-6,9-11H,7-8,12H2,1-4H3,(H2,26,32,33)
InChIKeyFLQKKQNCGMUALL-UHFFFAOYSA-N
MW521.55 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl 1-[(2,6-difluoro-4-sulfamoylphenyl)methyl]-8-methoxy-2,3-dihydropyrazino[2,3-c][1,8]naphthyridine-4-carboxylate

tert-butyl 1-[(2,6-difluoro-4-sulfamoylphenyl)methyl]-8-methoxy-2,3-dihydropyrazino[2,3-c][1,8]naphthyridine-4-carboxylate (PubChem CID 168873954) has the molecular formula C23H25F2N5O5S and a molecular weight of 521.55 g/mol. Its IUPAC name is tert-butyl 1-[(2,6-difluoro-4-sulfamoylphenyl)methyl]-8-methoxy-2,3-dihydropyrazino[2,3-c][1,8]naphthyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(2,6-difluoro-4-sulfamoylphenyl)methyl]-8-methoxy-2,3-dihydropyrazino[2,3-c][1,8]naphthyridine-4-carboxylate
PubChem CID168873954
Molecular FormulaC23H25F2N5O5S
Molecular Weight521.55 g/mol
Exact Mass521.15
IUPAC Nametert-butyl 1-[(2,6-difluoro-4-sulfamoylphenyl)methyl]-8-methoxy-2,3-dihydropyrazino[2,3-c][1,8]naphthyridine-4-carboxylate
SMILESCOc1ccc2c3c(cnc2n1)N(C(=O)OC(C)(C)C)CCN3Cc1c(F)cc(S(N)(=O)=O)cc1F
InChIInChI=1S/C23H25F2N5O5S/c1-23(2,3)35-22(31)30-8-7-29(12-15-16(24)9-13(10-17(15)25)36(26,32)33)20-14-5-6-19(34-4)28-21(14)27-11-18(20)30/h5-6,9-11H,7-8,12H2,1-4H3,(H2,26,32,33)
InChIKeyFLQKKQNCGMUALL-UHFFFAOYSA-N
XLogP3.33
TPSA127.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2,6-difluoro-4-sulfamoylphenyl)methyl]-8-methoxy-2,3-dihydropyrazino[2,3-c][1,8]naphthyridine-4-carboxylate?
The IUPAC name of tert-butyl 1-[(2,6-difluoro-4-sulfamoylphenyl)methyl]-8-methoxy-2,3-dihydropyrazino[2,3-c][1,8]naphthyridine-4-carboxylate (CID 168873954) is tert-butyl 1-[(2,6-difluoro-4-sulfamoylphenyl)methyl]-8-methoxy-2,3-dihydropyrazino[2,3-c][1,8]naphthyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[(2,6-difluoro-4-sulfamoylphenyl)methyl]-8-methoxy-2,3-dihydropyrazino[2,3-c][1,8]naphthyridine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[(2,6-difluoro-4-sulfamoylphenyl)methyl]-8-methoxy-2,3-dihydropyrazino[2,3-c][1,8]naphthyridine-4-carboxylate is COc1ccc2c3c(cnc2n1)N(C(=O)OC(C)(C)C)CCN3Cc1c(F)cc(S(N)(=O)=O)cc1F.
What is the InChIKey of tert-butyl 1-[(2,6-difluoro-4-sulfamoylphenyl)methyl]-8-methoxy-2,3-dihydropyrazino[2,3-c][1,8]naphthyridine-4-carboxylate?
The InChIKey is FLQKKQNCGMUALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O5S/c1-23(2,3)35-22(31)30-8-7-29(12-15-16(24)9-13(10-17(15)25)36(26,32)33)20-14-5-6-19(34-4)28-21(14)27-11-18(20)30/h5-6,9-11H,7-8,12H2,1-4H3,(H2,26,32,33).
What are the key properties of tert-butyl 1-[(2,6-difluoro-4-sulfamoylphenyl)methyl]-8-methoxy-2,3-dihydropyrazino[2,3-c][1,8]naphthyridine-4-carboxylate?
tert-butyl 1-[(2,6-difluoro-4-sulfamoylphenyl)methyl]-8-methoxy-2,3-dihydropyrazino[2,3-c][1,8]naphthyridine-4-carboxylate has a molecular weight of 521.55 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(2,6-difluoro-4-sulfamoylphenyl)methyl]-8-methoxy-2,3-dihydropyrazino[2,3-c][1,8]naphthyridine-4-carboxylate is sourced from PubChem (CID 168873954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).