tert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C37H38FN5O7 — CID 156778204

IUPACtert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCCc1c(-c2cc3cc(N4C(=O)Cc5ccccc5C4=O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C37H38FN5O7/c1-8-22-26(19-40-32-31(22)42(13-14-48-32)35(47)50-37(5,6)7)24-15-21-16-27(43-28(44)17-20-11-9-10-12-23(20)33(43)45)39-18-25(21)30(29(24)38)41-34(46)49-36(2,3)4/h9-12,15-16,18-19H,8,13-14,17H2,1-7H3,(H,41,46)
InChIKeyMORGXIHVPAMBAZ-UHFFFAOYSA-N
MW683.74 g/mol
LogP7.21
Rot. Bonds4

About tert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 156778204) has the molecular formula C37H38FN5O7 and a molecular weight of 683.74 g/mol. Its IUPAC name is tert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID156778204
Molecular FormulaC37H38FN5O7
Molecular Weight683.74 g/mol
Exact Mass683.28
IUPAC Nametert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCCc1c(-c2cc3cc(N4C(=O)Cc5ccccc5C4=O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C37H38FN5O7/c1-8-22-26(19-40-32-31(22)42(13-14-48-32)35(47)50-37(5,6)7)24-15-21-16-27(43-28(44)17-20-11-9-10-12-23(20)33(43)45)39-18-25(21)30(29(24)38)41-34(46)49-36(2,3)4/h9-12,15-16,18-19H,8,13-14,17H2,1-7H3,(H,41,46)
InChIKeyMORGXIHVPAMBAZ-UHFFFAOYSA-N
XLogP7.21
TPSA140.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.74
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 156778204) is tert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is CCc1c(-c2cc3cc(N4C(=O)Cc5ccccc5C4=O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2.
What is the InChIKey of tert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is MORGXIHVPAMBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN5O7/c1-8-22-26(19-40-32-31(22)42(13-14-48-32)35(47)50-37(5,6)7)24-15-21-16-27(43-28(44)17-20-11-9-10-12-23(20)33(43)45)39-18-25(21)30(29(24)38)41-34(46)49-36(2,3)4/h9-12,15-16,18-19H,8,13-14,17H2,1-7H3,(H,41,46).
What are the key properties of tert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
tert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 683.74 g/mol, XLogP of 7.21, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 156778204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).