tert-butyl N-[6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

C28H37FN6O6S — CID 90066518

IUPACtert-butyl N-[6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(S(C)(=O)=O)nc(N3CC4CC3CC4NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C28H37FN6O6S/c1-27(2,3)40-25(36)30-18-12-16-9-14(18)13-35(16)23-20-17-10-15(29)11-19(34(7)26(37)41-28(4,5)6)21(17)31-22(20)32-24(33-23)42(8,38)39/h10-11,14,16,18H,9,12-13H2,1-8H3,(H,30,36)(H,31,32,33)
InChIKeyOITXMMAGGLCXRW-UHFFFAOYSA-N
MW604.71 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl N-[6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

tert-butyl N-[6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (PubChem CID 90066518) has the molecular formula C28H37FN6O6S and a molecular weight of 604.71 g/mol. Its IUPAC name is tert-butyl N-[6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
PubChem CID90066518
Molecular FormulaC28H37FN6O6S
Molecular Weight604.71 g/mol
Exact Mass604.25
IUPAC Nametert-butyl N-[6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(S(C)(=O)=O)nc(N3CC4CC3CC4NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C28H37FN6O6S/c1-27(2,3)40-25(36)30-18-12-16-9-14(18)13-35(16)23-20-17-10-15(29)11-19(34(7)26(37)41-28(4,5)6)21(17)31-22(20)32-24(33-23)42(8,38)39/h10-11,14,16,18H,9,12-13H2,1-8H3,(H,30,36)(H,31,32,33)
InChIKeyOITXMMAGGLCXRW-UHFFFAOYSA-N
XLogP4.52
TPSA146.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (CID 90066518) is tert-butyl N-[6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(S(C)(=O)=O)nc(N3CC4CC3CC4NC(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl N-[6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The InChIKey is OITXMMAGGLCXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O6S/c1-27(2,3)40-25(36)30-18-12-16-9-14(18)13-35(16)23-20-17-10-15(29)11-19(34(7)26(37)41-28(4,5)6)21(17)31-22(20)32-24(33-23)42(8,38)39/h10-11,14,16,18H,9,12-13H2,1-8H3,(H,30,36)(H,31,32,33).
What are the key properties of tert-butyl N-[6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
tert-butyl N-[6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate has a molecular weight of 604.71 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is sourced from PubChem (CID 90066518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).