tert-butyl (1S,2S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate

C44H46BrF5N4O6 — CID 177333719

About tert-butyl (1S,2S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate

tert-butyl (1S,2S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (PubChem CID 177333719) has the molecular formula C44H46BrF5N4O6 and a molecular weight of 901.77 g/mol. Its IUPAC name is tert-butyl (1S,2S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,2S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
• PubChem CID: 177333719
• Molecular Formula: C44H46BrF5N4O6
• Molecular Weight: 901.77 g/mol
• Exact Mass: 900.25
• IUPAC Name: tert-butyl (1S,2S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
• SMILES: CCC1Oc2nc(-c3cc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c(F)c(C)c3C(F)(F)F)c(F)c(Br)c2C(=O)N2C[C@H]3CC[C@@H]([C@@H]12)N3C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H46BrF5N4O6/c1-8-32-39-30-18-13-26(54(30)42(56)60-43(3,4)5)22-53(39)41(55)33-35(45)37(47)38(51-40(33)59-32)29-19-31(36(46)23(2)34(29)44(48,49)50)52(20-24-9-14-27(57-6)15-10-24)21-25-11-16-28(58-7)17-12-25/h9-12,14-17,19,26,30,32,39H,8,13,18,20-22H2,1-7H3/t26-,30+,32?,39+/m1/s1
• InChIKey: MKBXKCWTPMSANM-XDIBATJVSA-N
• XLogP: 10.10
• TPSA: 93.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.77
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?

The IUPAC name of tert-butyl (1S,2S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (CID 177333719) is tert-butyl (1S,2S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate.

What is the SMILES notation for tert-butyl (1S,2S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?

The canonical SMILES for tert-butyl (1S,2S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate is CCC1Oc2nc(-c3cc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c(F)c(C)c3C(F)(F)F)c(F)c(Br)c2C(=O)N2C[C@H]3CC[C@@H]([C@@H]12)N3C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1S,2S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?

The InChIKey is MKBXKCWTPMSANM-XDIBATJVSA-N. The full InChI is InChI=1S/C44H46BrF5N4O6/c1-8-32-39-30-18-13-26(54(30)42(56)60-43(3,4)5)22-53(39)41(55)33-35(45)37(47)38(51-40(33)59-32)29-19-31(36(46)23(2)34(29)44(48,49)50)52(20-24-9-14-27(57-6)15-10-24)21-25-11-16-28(58-7)17-12-25/h9-12,14-17,19,26,30,32,39H,8,13,18,20-22H2,1-7H3/t26-,30+,32?,39+/m1/s1.

What are the key properties of tert-butyl (1S,2S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?

tert-butyl (1S,2S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate has a molecular weight of 901.77 g/mol, XLogP of 10.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate is sourced from PubChem (CID 177333719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).