tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;tert-butyl N-[(10R,14S)-4,5-dibromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate

C46H55Br3N6O6 — CID 158696502

About tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;tert-butyl N-[(10R,14S)-4,5-dibromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate

tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;tert-butyl N-[(10R,14S)-4,5-dibromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate (PubChem CID 158696502) has the molecular formula C46H55Br3N6O6 and a molecular weight of 1027.69 g/mol. Its IUPAC name is tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;tert-butyl N-[(10R,14S)-4,5-dibromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;tert-butyl N-[(10R,14S)-4,5-dibromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate
• PubChem CID: 158696502
• Molecular Formula: C46H55Br3N6O6
• Molecular Weight: 1027.69 g/mol
• Exact Mass: 1024.17
• IUPAC Name: tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;tert-butyl N-[(10R,14S)-4,5-dibromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate
• SMILES: C[C@@H]1CCC[C@H](NC(=O)OC(C)(C)C)c2cc(ccn2)-c2cc(Br)c(Br)cc2NC1=O.C[C@@H]1CCC[C@H](NC(=O)OC(C)(C)C)c2cc(ccn2)-c2ccc(Br)cc2NC1=O
• InChI: InChI=1S/C23H27Br2N3O3.C23H28BrN3O3/c1-13-6-5-7-18(28-22(30)31-23(2,3)4)20-10-14(8-9-26-20)15-11-16(24)17(25)12-19(15)27-21(13)29;1-14-6-5-7-18(27-22(29)30-23(2,3)4)20-12-15(10-11-25-20)17-9-8-16(24)13-19(17)26-21(14)28/h8-13,18H,5-7H2,1-4H3,(H,27,29)(H,28,30);8-14,18H,5-7H2,1-4H3,(H,26,28)(H,27,29)/t13-,18+;14-,18+/m11/s1
• InChIKey: IGZYJMZXVQRNFO-ZEEMJDOJSA-N
• XLogP: 12.43
• TPSA: 160.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.69
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;tert-butyl N-[(10R,14S)-4,5-dibromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;tert-butyl N-[(10R,14S)-4,5-dibromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate (CID 158696502) is tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;tert-butyl N-[(10R,14S)-4,5-dibromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;tert-butyl N-[(10R,14S)-4,5-dibromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;tert-butyl N-[(10R,14S)-4,5-dibromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate is C[C@@H]1CCC[C@H](NC(=O)OC(C)(C)C)c2cc(ccn2)-c2cc(Br)c(Br)cc2NC1=O.C[C@@H]1CCC[C@H](NC(=O)OC(C)(C)C)c2cc(ccn2)-c2ccc(Br)cc2NC1=O.

What is the InChIKey of tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;tert-butyl N-[(10R,14S)-4,5-dibromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate?

The InChIKey is IGZYJMZXVQRNFO-ZEEMJDOJSA-N. The full InChI is InChI=1S/C23H27Br2N3O3.C23H28BrN3O3/c1-13-6-5-7-18(28-22(30)31-23(2,3)4)20-10-14(8-9-26-20)15-11-16(24)17(25)12-19(15)27-21(13)29;1-14-6-5-7-18(27-22(29)30-23(2,3)4)20-12-15(10-11-25-20)17-9-8-16(24)13-19(17)26-21(14)28/h8-13,18H,5-7H2,1-4H3,(H,27,29)(H,28,30);8-14,18H,5-7H2,1-4H3,(H,26,28)(H,27,29)/t13-,18+;14-,18+/m11/s1.

What are the key properties of tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;tert-butyl N-[(10R,14S)-4,5-dibromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate?

tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;tert-butyl N-[(10R,14S)-4,5-dibromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate has a molecular weight of 1027.69 g/mol, XLogP of 12.43, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;tert-butyl N-[(10R,14S)-4,5-dibromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate is sourced from PubChem (CID 158696502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).