tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-bromo-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate

C42H40BrF7N4O6 — CID 177333649

About tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-bromo-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate

tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-bromo-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate (PubChem CID 177333649) has the molecular formula C42H40BrF7N4O6 and a molecular weight of 909.69 g/mol. Its IUPAC name is tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-bromo-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-bromo-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate
• PubChem CID: 177333649
• Molecular Formula: C42H40BrF7N4O6
• Molecular Weight: 909.69 g/mol
• Exact Mass: 908.20
• IUPAC Name: tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-bromo-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c(c(Br)c3F)C(=O)N3C(C(C(F)F)O4)[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)c(C(F)(F)F)c(C)c2F)cc1
• InChI: InChI=1S/C42H40BrF7N4O6/c1-20-30(42(48,49)50)26(16-27(32(20)44)52(17-21-7-11-24(57-5)12-8-21)18-22-9-13-25(58-6)14-10-22)34-33(45)31(43)29-38(51-34)59-36(37(46)47)35-28-15-23(54(35)39(29)55)19-53(28)40(56)60-41(2,3)4/h7-14,16,23,28,35-37H,15,17-19H2,1-6H3/t23-,28-,35?,36?/m0/s1
• InChIKey: WMIVKNOGYAMUKK-WZPGKKEWSA-N
• XLogP: 9.57
• 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	909.69
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-bromo-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate?

The IUPAC name of tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-bromo-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate (CID 177333649) is tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-bromo-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate.

What is the SMILES notation for tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-bromo-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate?

The canonical SMILES for tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-bromo-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c(c(Br)c3F)C(=O)N3C(C(C(F)F)O4)[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)c(C(F)(F)F)c(C)c2F)cc1.

What is the InChIKey of tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-bromo-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate?

The InChIKey is WMIVKNOGYAMUKK-WZPGKKEWSA-N. The full InChI is InChI=1S/C42H40BrF7N4O6/c1-20-30(42(48,49)50)26(16-27(32(20)44)52(17-21-7-11-24(57-5)12-8-21)18-22-9-13-25(58-6)14-10-22)34-33(45)31(43)29-38(51-34)59-36(37(46)47)35-28-15-23(54(35)39(29)55)19-53(28)40(56)60-41(2,3)4/h7-14,16,23,28,35-37H,15,17-19H2,1-6H3/t23-,28-,35?,36?/m0/s1.

What are the key properties of tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-bromo-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate?

tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-bromo-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate has a molecular weight of 909.69 g/mol, XLogP of 9.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-bromo-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate is sourced from PubChem (CID 177333649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).