tert-butyl 7-[7-fluoro-3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C37H41FN6O6 — CID 166082105

IUPACtert-butyl 7-[7-fluoro-3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(-c2cc3cc(Nc4ccc5c(c4)CN(C)C(=O)C5)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C37H41FN6O6/c1-20-26(17-40-33-32(20)44(11-12-48-33)35(47)50-37(5,6)7)25-14-22-15-28(41-24-10-9-21-16-29(45)43(8)19-23(21)13-24)39-18-27(22)31(30(25)38)42-34(46)49-36(2,3)4/h9-10,13-15,17-18H,11-12,16,19H2,1-8H3,(H,39,41)(H,42,46)
InChIKeyJBVKCUAVZSPGQF-UHFFFAOYSA-N
MW684.77 g/mol
LogP7.48
Rot. Bonds4

About tert-butyl 7-[7-fluoro-3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[7-fluoro-3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 166082105) has the molecular formula C37H41FN6O6 and a molecular weight of 684.77 g/mol. Its IUPAC name is tert-butyl 7-[7-fluoro-3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[7-fluoro-3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID166082105
Molecular FormulaC37H41FN6O6
Molecular Weight684.77 g/mol
Exact Mass684.31
IUPAC Nametert-butyl 7-[7-fluoro-3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(-c2cc3cc(Nc4ccc5c(c4)CN(C)C(=O)C5)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C37H41FN6O6/c1-20-26(17-40-33-32(20)44(11-12-48-33)35(47)50-37(5,6)7)25-14-22-15-28(41-24-10-9-21-16-29(45)43(8)19-23(21)13-24)39-18-27(22)31(30(25)38)42-34(46)49-36(2,3)4/h9-10,13-15,17-18H,11-12,16,19H2,1-8H3,(H,39,41)(H,42,46)
InChIKeyJBVKCUAVZSPGQF-UHFFFAOYSA-N
XLogP7.48
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.77
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 7-[7-fluoro-3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-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-[7-fluoro-3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl 7-[7-fluoro-3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 166082105) is tert-butyl 7-[7-fluoro-3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[7-fluoro-3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[7-fluoro-3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(-c2cc3cc(Nc4ccc5c(c4)CN(C)C(=O)C5)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2.
What is the InChIKey of tert-butyl 7-[7-fluoro-3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is JBVKCUAVZSPGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN6O6/c1-20-26(17-40-33-32(20)44(11-12-48-33)35(47)50-37(5,6)7)25-14-22-15-28(41-24-10-9-21-16-29(45)43(8)19-23(21)13-24)39-18-27(22)31(30(25)38)42-34(46)49-36(2,3)4/h9-10,13-15,17-18H,11-12,16,19H2,1-8H3,(H,39,41)(H,42,46).
What are the key properties of tert-butyl 7-[7-fluoro-3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
tert-butyl 7-[7-fluoro-3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 684.77 g/mol, XLogP of 7.48, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[7-fluoro-3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 166082105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).