tert-butyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate

C52H66Br2N6O8 — CID 159706769

About tert-butyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate

tert-butyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate (PubChem CID 159706769) has the molecular formula C52H66Br2N6O8 and a molecular weight of 1062.94 g/mol. Its IUPAC name is tert-butyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate
• PubChem CID: 159706769
• Molecular Formula: C52H66Br2N6O8
• Molecular Weight: 1062.94 g/mol
• Exact Mass: 1060.33
• IUPAC Name: tert-butyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate
• SMILES: CCC(C)N1CC(C)C(CN(C)C(=O)OC(C)(C)C)Oc2ncc(Br)cc2C1=O.CCC(C)N1CC(C)C(CN(C)C(=O)OCC2c3ccccc3-c3ccccc32)Oc2ncc(Br)cc2C1=O
• InChI: InChI=1S/C31H34BrN3O4.C21H32BrN3O4/c1-5-20(3)35-16-19(2)28(39-29-26(30(35)36)14-21(32)15-33-29)17-34(4)31(37)38-18-27-24-12-8-6-10-22(24)23-11-7-9-13-25(23)27;1-8-14(3)25-11-13(2)17(12-24(7)20(27)29-21(4,5)6)28-18-16(19(25)26)9-15(22)10-23-18/h6-15,19-20,27-28H,5,16-18H2,1-4H3;9-10,13-14,17H,8,11-12H2,1-7H3
• InChIKey: MYHSQPQHUOVUSZ-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 143.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.94
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate (CID 159706769) is tert-butyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate is CCC(C)N1CC(C)C(CN(C)C(=O)OC(C)(C)C)Oc2ncc(Br)cc2C1=O.CCC(C)N1CC(C)C(CN(C)C(=O)OCC2c3ccccc3-c3ccccc32)Oc2ncc(Br)cc2C1=O.

What is the InChIKey of tert-butyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate?

The InChIKey is MYHSQPQHUOVUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrN3O4.C21H32BrN3O4/c1-5-20(3)35-16-19(2)28(39-29-26(30(35)36)14-21(32)15-33-29)17-34(4)31(37)38-18-27-24-12-8-6-10-22(24)23-11-7-9-13-25(23)27;1-8-14(3)25-11-13(2)17(12-24(7)20(27)29-21(4,5)6)28-18-16(19(25)26)9-15(22)10-23-18/h6-15,19-20,27-28H,5,16-18H2,1-4H3;9-10,13-14,17H,8,11-12H2,1-7H3.

What are the key properties of tert-butyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate?

tert-butyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate has a molecular weight of 1062.94 g/mol, XLogP of 10.71, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate is sourced from PubChem (CID 159706769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).