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

C34H41FN8O6 — CID 135343487

IUPACtert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(-c2cc3cc(NC(=O)NC(C)c4cnn(C)c4)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C34H41FN8O6/c1-18-23(15-37-29-28(18)43(10-11-47-29)32(46)49-34(6,7)8)22-12-20-13-25(40-30(44)39-19(2)21-14-38-42(9)17-21)36-16-24(20)27(26(22)35)41-31(45)48-33(3,4)5/h12-17,19H,10-11H2,1-9H3,(H,41,45)(H2,36,39,40,44)
InChIKeyVUSLFLHTDOYPSZ-UHFFFAOYSA-N
MW676.75 g/mol
LogP6.84
Rot. Bonds5

About tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]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-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 135343487) has the molecular formula C34H41FN8O6 and a molecular weight of 676.75 g/mol. Its IUPAC name is tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]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-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID135343487
Molecular FormulaC34H41FN8O6
Molecular Weight676.75 g/mol
Exact Mass676.31
IUPAC Nametert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(-c2cc3cc(NC(=O)NC(C)c4cnn(C)c4)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C34H41FN8O6/c1-18-23(15-37-29-28(18)43(10-11-47-29)32(46)49-34(6,7)8)22-12-20-13-25(40-30(44)39-19(2)21-14-38-42(9)17-21)36-16-24(20)27(26(22)35)41-31(45)48-33(3,4)5/h12-17,19H,10-11H2,1-9H3,(H,41,45)(H2,36,39,40,44)
InChIKeyVUSLFLHTDOYPSZ-UHFFFAOYSA-N
XLogP6.84
TPSA161.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.75
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]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-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]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-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 135343487) is tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]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-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]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-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(-c2cc3cc(NC(=O)NC(C)c4cnn(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-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is VUSLFLHTDOYPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN8O6/c1-18-23(15-37-29-28(18)43(10-11-47-29)32(46)49-34(6,7)8)22-12-20-13-25(40-30(44)39-19(2)21-14-38-42(9)17-21)36-16-24(20)27(26(22)35)41-31(45)48-33(3,4)5/h12-17,19H,10-11H2,1-9H3,(H,41,45)(H2,36,39,40,44).
What are the key properties of tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]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-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 676.75 g/mol, XLogP of 6.84, 5 rotatable bonds, 3 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-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 135343487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).