tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)-8-methylpyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C38H38N8O3 — CID 171073495

IUPACtert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)-8-methylpyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1cc2c(cc1-c1ccc3[nH]ncc3c1)Oc1cc(-c3ccc4[nH]ncc4c3)cnc1N2CCN1C[C@H]2C[C@@H]1CN2C(=O)OC(C)(C)C
InChIInChI=1S/C38H38N8O3/c1-22-11-33-34(16-30(22)24-6-8-32-27(13-24)19-41-43-32)48-35-14-25(23-5-7-31-26(12-23)18-40-42-31)17-39-36(35)45(33)10-9-44-20-29-15-28(44)21-46(29)37(47)49-38(2,3)4/h5-8,11-14,16-19,28-29H,9-10,15,20-21H2,1-4H3,(H,40,42)(H,41,43)/t28-,29-/m1/s1
InChIKeyANFFWFHLCSGPOO-FQLXRVMXSA-N
MW654.78 g/mol
LogP7.41
Rot. Bonds5

About tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)-8-methylpyrido[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)-8-methylpyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 171073495) has the molecular formula C38H38N8O3 and a molecular weight of 654.78 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)-8-methylpyrido[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)-8-methylpyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID171073495
Molecular FormulaC38H38N8O3
Molecular Weight654.78 g/mol
Exact Mass654.31
IUPAC Nametert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)-8-methylpyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1cc2c(cc1-c1ccc3[nH]ncc3c1)Oc1cc(-c3ccc4[nH]ncc4c3)cnc1N2CCN1C[C@H]2C[C@@H]1CN2C(=O)OC(C)(C)C
InChIInChI=1S/C38H38N8O3/c1-22-11-33-34(16-30(22)24-6-8-32-27(13-24)19-41-43-32)48-35-14-25(23-5-7-31-26(12-23)18-40-42-31)17-39-36(35)45(33)10-9-44-20-29-15-28(44)21-46(29)37(47)49-38(2,3)4/h5-8,11-14,16-19,28-29H,9-10,15,20-21H2,1-4H3,(H,40,42)(H,41,43)/t28-,29-/m1/s1
InChIKeyANFFWFHLCSGPOO-FQLXRVMXSA-N
XLogP7.41
TPSA115.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)-8-methylpyrido[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)-8-methylpyrido[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)-8-methylpyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 171073495) is tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)-8-methylpyrido[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)-8-methylpyrido[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)-8-methylpyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1cc2c(cc1-c1ccc3[nH]ncc3c1)Oc1cc(-c3ccc4[nH]ncc4c3)cnc1N2CCN1C[C@H]2C[C@@H]1CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)-8-methylpyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ANFFWFHLCSGPOO-FQLXRVMXSA-N. The full InChI is InChI=1S/C38H38N8O3/c1-22-11-33-34(16-30(22)24-6-8-32-27(13-24)19-41-43-32)48-35-14-25(23-5-7-31-26(12-23)18-40-42-31)17-39-36(35)45(33)10-9-44-20-29-15-28(44)21-46(29)37(47)49-38(2,3)4/h5-8,11-14,16-19,28-29H,9-10,15,20-21H2,1-4H3,(H,40,42)(H,41,43)/t28-,29-/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-[2-[3,7-bis(1H-indazol-5-yl)-8-methylpyrido[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)-8-methylpyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 654.78 g/mol, XLogP of 7.41, 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)-8-methylpyrido[3,2-b][1,4]benzoxazin-10-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 171073495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).