tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C37H36N8O3 — CID 171073430

IUPACtert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2CCN1c2ccc(-c3ccc4[nH]ncc4c3)cc2Oc2cc(-c3ccc4[nH]ncc4c3)cnc21
InChIInChI=1S/C37H36N8O3/c1-37(2,3)48-36(46)45-21-28-16-29(45)20-43(28)10-11-44-32-9-6-24(22-4-7-30-26(12-22)18-39-41-30)14-33(32)47-34-15-25(17-38-35(34)44)23-5-8-31-27(13-23)19-40-42-31/h4-9,12-15,17-19,28-29H,10-11,16,20-21H2,1-3H3,(H,39,41)(H,40,42)/t28-,29-/m1/s1
InChIKeyHVTCJEKTEYRKQW-FQLXRVMXSA-N
MW640.75 g/mol
LogP7.11
Rot. Bonds5

About tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 171073430) has the molecular formula C37H36N8O3 and a molecular weight of 640.75 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID171073430
Molecular FormulaC37H36N8O3
Molecular Weight640.75 g/mol
Exact Mass640.29
IUPAC Nametert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2CCN1c2ccc(-c3ccc4[nH]ncc4c3)cc2Oc2cc(-c3ccc4[nH]ncc4c3)cnc21
InChIInChI=1S/C37H36N8O3/c1-37(2,3)48-36(46)45-21-28-16-29(45)20-43(28)10-11-44-32-9-6-24(22-4-7-30-26(12-22)18-39-41-30)14-33(32)47-34-15-25(17-38-35(34)44)23-5-8-31-27(13-23)19-40-42-31/h4-9,12-15,17-19,28-29H,10-11,16,20-21H2,1-3H3,(H,39,41)(H,40,42)/t28-,29-/m1/s1
InChIKeyHVTCJEKTEYRKQW-FQLXRVMXSA-N
XLogP7.11
TPSA115.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 171073430) is tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2CCN1c2ccc(-c3ccc4[nH]ncc4c3)cc2Oc2cc(-c3ccc4[nH]ncc4c3)cnc21.
What is the InChIKey of tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is HVTCJEKTEYRKQW-FQLXRVMXSA-N. The full InChI is InChI=1S/C37H36N8O3/c1-37(2,3)48-36(46)45-21-28-16-29(45)20-43(28)10-11-44-32-9-6-24(22-4-7-30-26(12-22)18-39-41-30)14-33(32)47-34-15-25(17-38-35(34)44)23-5-8-31-27(13-23)19-40-42-31/h4-9,12-15,17-19,28-29H,10-11,16,20-21H2,1-3H3,(H,39,41)(H,40,42)/t28-,29-/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 640.75 g/mol, XLogP of 7.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 171073430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).