tert-butyl (1R,4R,5S)-5-[[3-amino-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxyquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C28H35BrFN5O5 — CID 156892090

IUPACtert-butyl (1R,4R,5S)-5-[[3-amino-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxyquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCOc1nc2c(F)c(Br)c(CCC#N)cc2c(N(C(=O)OC(C)(C)C)[C@H]2[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)c1N
InChIInChI=1S/C28H35BrFN5O5/c1-27(2,3)39-25(36)34-13-15-12-17(34)22(15)35(26(37)40-28(4,5)6)23-16-11-14(9-8-10-31)18(29)19(30)21(16)33-24(38-7)20(23)32/h11,15,17,22H,8-9,12-13,32H2,1-7H3/t15-,17-,22+/m1/s1
InChIKeyHWROGJWTXYIIAP-JLDZCNIISA-N
MW620.52 g/mol
LogP5.93
Rot. Bonds5

About tert-butyl (1R,4R,5S)-5-[[3-amino-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxyquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl (1R,4R,5S)-5-[[3-amino-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxyquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 156892090) has the molecular formula C28H35BrFN5O5 and a molecular weight of 620.52 g/mol. Its IUPAC name is tert-butyl (1R,4R,5S)-5-[[3-amino-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxyquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R,5S)-5-[[3-amino-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxyquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID156892090
Molecular FormulaC28H35BrFN5O5
Molecular Weight620.52 g/mol
Exact Mass619.18
IUPAC Nametert-butyl (1R,4R,5S)-5-[[3-amino-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxyquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCOc1nc2c(F)c(Br)c(CCC#N)cc2c(N(C(=O)OC(C)(C)C)[C@H]2[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)c1N
InChIInChI=1S/C28H35BrFN5O5/c1-27(2,3)39-25(36)34-13-15-12-17(34)22(15)35(26(37)40-28(4,5)6)23-16-11-14(9-8-10-31)18(29)19(30)21(16)33-24(38-7)20(23)32/h11,15,17,22H,8-9,12-13,32H2,1-7H3/t15-,17-,22+/m1/s1
InChIKeyHWROGJWTXYIIAP-JLDZCNIISA-N
XLogP5.93
TPSA131.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.52
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1R,4R,5S)-5-[[3-amino-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxyquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,5S)-5-[[3-amino-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxyquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R,5S)-5-[[3-amino-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxyquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 156892090) is tert-butyl (1R,4R,5S)-5-[[3-amino-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxyquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R,5S)-5-[[3-amino-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxyquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R,5S)-5-[[3-amino-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxyquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is COc1nc2c(F)c(Br)c(CCC#N)cc2c(N(C(=O)OC(C)(C)C)[C@H]2[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)c1N.
What is the InChIKey of tert-butyl (1R,4R,5S)-5-[[3-amino-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxyquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is HWROGJWTXYIIAP-JLDZCNIISA-N. The full InChI is InChI=1S/C28H35BrFN5O5/c1-27(2,3)39-25(36)34-13-15-12-17(34)22(15)35(26(37)40-28(4,5)6)23-16-11-14(9-8-10-31)18(29)19(30)21(16)33-24(38-7)20(23)32/h11,15,17,22H,8-9,12-13,32H2,1-7H3/t15-,17-,22+/m1/s1.
What are the key properties of tert-butyl (1R,4R,5S)-5-[[3-amino-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxyquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl (1R,4R,5S)-5-[[3-amino-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxyquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 620.52 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R,5S)-5-[[3-amino-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxyquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 156892090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).