tert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

C45H49F2N5O7 — CID 138624434

IUPACtert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccc2c(c1)OC(c1cc(F)cc(F)c1)n1c-2cc2cc(NC(=O)[C@@H]3CC4(CC4)CN3C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C45H49F2N5O7/c1-42(2,3)58-40(55)50-23-44(11-12-44)21-34(50)37(53)48-29-8-10-32-25(17-29)18-33-31-9-7-30(20-36(31)57-39(52(32)33)26-15-27(46)19-28(47)16-26)49-38(54)35-22-45(13-14-45)24-51(35)41(56)59-43(4,5)6/h7-10,15-20,34-35,39H,11-14,21-24H2,1-6H3,(H,48,53)(H,49,54)/t34-,35-,39?/m0/s1
InChIKeySBFJVGVRAWXGBA-NNBOIOPJSA-N
MW809.91 g/mol
LogP8.98
Rot. Bonds5

About tert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 138624434) has the molecular formula C45H49F2N5O7 and a molecular weight of 809.91 g/mol. Its IUPAC name is tert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID138624434
Molecular FormulaC45H49F2N5O7
Molecular Weight809.91 g/mol
Exact Mass809.36
IUPAC Nametert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccc2c(c1)OC(c1cc(F)cc(F)c1)n1c-2cc2cc(NC(=O)[C@@H]3CC4(CC4)CN3C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C45H49F2N5O7/c1-42(2,3)58-40(55)50-23-44(11-12-44)21-34(50)37(53)48-29-8-10-32-25(17-29)18-33-31-9-7-30(20-36(31)57-39(52(32)33)26-15-27(46)19-28(47)16-26)49-38(54)35-22-45(13-14-45)24-51(35)41(56)59-43(4,5)6/h7-10,15-20,34-35,39H,11-14,21-24H2,1-6H3,(H,48,53)(H,49,54)/t34-,35-,39?/m0/s1
InChIKeySBFJVGVRAWXGBA-NNBOIOPJSA-N
XLogP8.98
TPSA131.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.91
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 138624434) is tert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccc2c(c1)OC(c1cc(F)cc(F)c1)n1c-2cc2cc(NC(=O)[C@@H]3CC4(CC4)CN3C(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is SBFJVGVRAWXGBA-NNBOIOPJSA-N. The full InChI is InChI=1S/C45H49F2N5O7/c1-42(2,3)58-40(55)50-23-44(11-12-44)21-34(50)37(53)48-29-8-10-32-25(17-29)18-33-31-9-7-30(20-36(31)57-39(52(32)33)26-15-27(46)19-28(47)16-26)49-38(54)35-22-45(13-14-45)24-51(35)41(56)59-43(4,5)6/h7-10,15-20,34-35,39H,11-14,21-24H2,1-6H3,(H,48,53)(H,49,54)/t34-,35-,39?/m0/s1.
What are the key properties of tert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 809.91 g/mol, XLogP of 8.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 138624434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).