tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C35H43FN6O8 — CID 146463495

IUPACtert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CC(=O)N(C(C)C)C4)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C35H43FN6O8/c1-18(2)42-17-21(14-26(42)43)48-31(44)39-25-13-20-12-22(27(36)28(24(20)16-37-25)40-32(45)49-34(4,5)6)23-15-38-30-29(19(23)3)41(10-11-47-30)33(46)50-35(7,8)9/h12-13,15-16,18,21H,10-11,14,17H2,1-9H3,(H,40,45)(H,37,39,44)
InChIKeyKWESVADHYDOUCY-UHFFFAOYSA-N
MW694.76 g/mol
LogP6.78
Rot. Bonds5

About tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 146463495) has the molecular formula C35H43FN6O8 and a molecular weight of 694.76 g/mol. Its IUPAC name is tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-oxo-1-propan-2-ylpyrrolidin-3-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-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID146463495
Molecular FormulaC35H43FN6O8
Molecular Weight694.76 g/mol
Exact Mass694.31
IUPAC Nametert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CC(=O)N(C(C)C)C4)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C35H43FN6O8/c1-18(2)42-17-21(14-26(42)43)48-31(44)39-25-13-20-12-22(27(36)28(24(20)16-37-25)40-32(45)49-34(4,5)6)23-15-38-30-29(19(23)3)41(10-11-47-30)33(46)50-35(7,8)9/h12-13,15-16,18,21H,10-11,14,17H2,1-9H3,(H,40,45)(H,37,39,44)
InChIKeyKWESVADHYDOUCY-UHFFFAOYSA-N
XLogP6.78
TPSA161.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.76
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate with MolForge

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Related Compounds

CID 146488372
CID 146488372
CID 135342602
CID 135342602
CID 135342748
CID 135342748
CID 135342759
CID 135342759
CID 135342827
CID 135342827
CID 135342858
CID 135342858
CID 135342886
CID 135342886
CID 135342930
CID 135342930
CID 135343015
CID 135343015
CID 135343111
CID 135343111
CID 135343175
CID 135343175
CID 135343180
CID 135343180

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-oxo-1-propan-2-ylpyrrolidin-3-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-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 146463495) is tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-oxo-1-propan-2-ylpyrrolidin-3-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-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-oxo-1-propan-2-ylpyrrolidin-3-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-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(-c2cc3cc(NC(=O)OC4CC(=O)N(C(C)C)C4)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-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is KWESVADHYDOUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN6O8/c1-18(2)42-17-21(14-26(42)43)48-31(44)39-25-13-20-12-22(27(36)28(24(20)16-37-25)40-32(45)49-34(4,5)6)23-15-38-30-29(19(23)3)41(10-11-47-30)33(46)50-35(7,8)9/h12-13,15-16,18,21H,10-11,14,17H2,1-9H3,(H,40,45)(H,37,39,44).
What are the key properties of tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 694.76 g/mol, XLogP of 6.78, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 146463495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).