tert-butyl 7-[3-(1,3-dioxoisoindol-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

C36H36FN5O7 — CID 146464142

IUPACtert-butyl 7-[3-(1,3-dioxoisoindol-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)c5ccccc5C4=O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C36H36FN5O7/c1-8-20-25(18-39-30-29(20)41(13-14-47-30)34(46)49-36(5,6)7)23-15-19-16-26(42-31(43)21-11-9-10-12-22(21)32(42)44)38-17-24(19)28(27(23)37)40-33(45)48-35(2,3)4/h9-12,15-18H,8,13-14H2,1-7H3,(H,40,45)
InChIKeyPIHZDIBIRHIREX-UHFFFAOYSA-N
MW669.71 g/mol
LogP7.28
Rot. Bonds4

About tert-butyl 7-[3-(1,3-dioxoisoindol-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-dioxoisoindol-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 146464142) has the molecular formula C36H36FN5O7 and a molecular weight of 669.71 g/mol. Its IUPAC name is tert-butyl 7-[3-(1,3-dioxoisoindol-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-dioxoisoindol-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 CID146464142
Molecular FormulaC36H36FN5O7
Molecular Weight669.71 g/mol
Exact Mass669.26
IUPAC Nametert-butyl 7-[3-(1,3-dioxoisoindol-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)c5ccccc5C4=O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C36H36FN5O7/c1-8-20-25(18-39-30-29(20)41(13-14-47-30)34(46)49-36(5,6)7)23-15-19-16-26(42-31(43)21-11-9-10-12-22(21)32(42)44)38-17-24(19)28(27(23)37)40-33(45)48-35(2,3)4/h9-12,15-18H,8,13-14H2,1-7H3,(H,40,45)
InChIKeyPIHZDIBIRHIREX-UHFFFAOYSA-N
XLogP7.28
TPSA140.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.71
LogP ≤ 57.28
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-dioxoisoindol-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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Related Compounds

CID 146488372
CID 146488372
CID 146463273
CID 146463273
CID 146463277
CID 146463277
CID 146463302
CID 146463302
CID 146463459
CID 146463459
CID 146463472
CID 146463472
CID 146463535
CID 146463535
CID 146463562
CID 146463562
CID 146463772
CID 146463772
CID 146463824
CID 146463824
CID 146463831
CID 146463831
CID 146463873
CID 146463873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-(1,3-dioxoisoindol-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-dioxoisoindol-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 146464142) is tert-butyl 7-[3-(1,3-dioxoisoindol-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-dioxoisoindol-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-dioxoisoindol-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)c5ccccc5C4=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-dioxoisoindol-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 PIHZDIBIRHIREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN5O7/c1-8-20-25(18-39-30-29(20)41(13-14-47-30)34(46)49-36(5,6)7)23-15-19-16-26(42-31(43)21-11-9-10-12-22(21)32(42)44)38-17-24(19)28(27(23)37)40-33(45)48-35(2,3)4/h9-12,15-18H,8,13-14H2,1-7H3,(H,40,45).
What are the key properties of tert-butyl 7-[3-(1,3-dioxoisoindol-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-dioxoisoindol-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 669.71 g/mol, XLogP of 7.28, 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-dioxoisoindol-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 146464142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).