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

C36H36FN5O7 — CID 156778195

IUPACtert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(-c2cc3cc(N4C(=O)Cc5ccccc5C4=O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C36H36FN5O7/c1-19-24(17-39-31-30(19)41(12-13-47-31)34(46)49-36(5,6)7)23-14-21-15-26(42-27(43)16-20-10-8-9-11-22(20)32(42)44)38-18-25(21)29(28(23)37)40-33(45)48-35(2,3)4/h8-11,14-15,17-18H,12-13,16H2,1-7H3,(H,40,45)
InChIKeyPDWPEZAPCOZQHA-UHFFFAOYSA-N
MW669.71 g/mol
LogP6.95
Rot. Bonds3

About tert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-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-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 156778195) has the molecular formula C36H36FN5O7 and a molecular weight of 669.71 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-methyl-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-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID156778195
Molecular FormulaC36H36FN5O7
Molecular Weight669.71 g/mol
Exact Mass669.26
IUPAC Nametert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(-c2cc3cc(N4C(=O)Cc5ccccc5C4=O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C36H36FN5O7/c1-19-24(17-39-31-30(19)41(12-13-47-31)34(46)49-36(5,6)7)23-14-21-15-26(42-27(43)16-20-10-8-9-11-22(20)32(42)44)38-18-25(21)29(28(23)37)40-33(45)48-35(2,3)4/h8-11,14-15,17-18H,12-13,16H2,1-7H3,(H,40,45)
InChIKeyPDWPEZAPCOZQHA-UHFFFAOYSA-N
XLogP6.95
TPSA140.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.71
LogP ≤ 56.95
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-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methyl-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-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 156778195) is tert-butyl 7-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-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-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-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-[3-(1,3-dioxo-4H-isoquinolin-2-yl)-7-fluoro-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(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-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is PDWPEZAPCOZQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN5O7/c1-19-24(17-39-31-30(19)41(12-13-47-31)34(46)49-36(5,6)7)23-14-21-15-26(42-27(43)16-20-10-8-9-11-22(20)32(42)44)38-18-25(21)29(28(23)37)40-33(45)48-35(2,3)4/h8-11,14-15,17-18H,12-13,16H2,1-7H3,(H,40,45).
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-methyl-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-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 669.71 g/mol, XLogP of 6.95, 3 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-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 156778195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).