8-bromo-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;tert-butyl 8-bromo-2,3,4,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocine-5-carboxylate;tert-butyl 8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocine-5-carboxylate;1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;(E)-3-(1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-8-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;methane;2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-4-one;2,2,2-trifluoroacetaldehyde

C99H135Br2F3N20O11 — CID 159545929

About 8-bromo-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;tert-butyl 8-bromo-2,3,4,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocine-5-carboxylate;tert-butyl 8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocine-5-carboxylate;1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;(E)-3-(1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-8-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;methane;2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-4-one;2,2,2-trifluoroacetaldehyde

8-bromo-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;tert-butyl 8-bromo-2,3,4,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocine-5-carboxylate;tert-butyl 8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocine-5-carboxylate;1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;(E)-3-(1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-8-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;methane;2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-4-one;2,2,2-trifluoroacetaldehyde (PubChem CID 159545929) has the molecular formula C99H135Br2F3N20O11 and a molecular weight of 1998.10 g/mol. Its IUPAC name is 8-bromo-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;tert-butyl 8-bromo-2,3,4,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocine-5-carboxylate;tert-butyl 8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocine-5-carboxylate;1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;(E)-3-(1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-8-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;methane;2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-4-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 8-bromo-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;tert-butyl 8-bromo-2,3,4,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocine-5-carboxylate;tert-butyl 8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocine-5-carboxylate;1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;(E)-3-(1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-8-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;methane;2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-4-one;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159545929
• Molecular Formula: C99H135Br2F3N20O11
• Molecular Weight: 1998.10 g/mol
• Exact Mass: 1994.89
• IUPAC Name: 8-bromo-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;tert-butyl 8-bromo-2,3,4,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocine-5-carboxylate;tert-butyl 8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocine-5-carboxylate;1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;(E)-3-(1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-8-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;methane;2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-4-one;2,2,2-trifluoroacetaldehyde
• SMILES: Brc1cnc2c(c1)CNCCCN2.C.C.C.C.C.CC(C)(C)OC(=O)N1CCCNc2ncc(Br)cc2C1.Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(C(=O)OC(C)(C)C)C(=O)CCN3)oc2ccccc12.Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCCN3)oc2ccccc12.O=C1CCNc2ncccc2CN1.O=CC(F)(F)F.c1cnc2c(c1)CNCCCN2
• InChI: InChI=1S/C28H32N4O5.C23H26N4O2.C14H20BrN3O2.C9H12BrN3.C9H11N3O.C9H13N3.C2HF3O.5CH4/c1-18-21-8-6-7-9-22(21)36-23(18)17-31(5)24(33)11-10-19-14-20-16-32(27(35)37-28(2,3)4)25(34)12-13-29-26(20)30-15-19;1-16-19-6-3-4-7-20(19)29-21(16)15-27(2)22(28)9-8-17-12-18-14-24-10-5-11-25-23(18)26-13-17;1-14(2,3)20-13(19)18-6-4-5-16-12-10(9-18)7-11(15)8-17-12;10-8-4-7-5-11-2-1-3-12-9(7)13-6-8;13-8-3-5-11-9-7(6-12-8)2-1-4-10-9;1-3-8-7-10-4-2-6-12-9(8)11-5-1;3-2(4,5)1-6;;;;;/h6-11,14-15H,12-13,16-17H2,1-5H3,(H,29,30);3-4,6-9,12-13,24H,5,10-11,14-15H2,1-2H3,(H,25,26);7-8H,4-6,9H2,1-3H3,(H,16,17);4,6,11H,1-3,5H2,(H,12,13);1-2,4H,3,5-6H2,(H,10,11)(H,12,13);1,3,5,10H,2,4,6-7H2,(H,11,12);1H;5*1H4/b11-10+;9-8+
• InChIKey: MEUKFNDOPNVIIF-XPEROUFNSA-N
• XLogP: 19.17
• TPSA: 374.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 8
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1998.10
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;tert-butyl 8-bromo-2,3,4,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocine-5-carboxylate;tert-butyl 8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocine-5-carboxylate;1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;(E)-3-(1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-8-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;methane;2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-4-one;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 8-bromo-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;tert-butyl 8-bromo-2,3,4,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocine-5-carboxylate;tert-butyl 8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocine-5-carboxylate;1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;(E)-3-(1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-8-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;methane;2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-4-one;2,2,2-trifluoroacetaldehyde (CID 159545929) is 8-bromo-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;tert-butyl 8-bromo-2,3,4,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocine-5-carboxylate;tert-butyl 8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocine-5-carboxylate;1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;(E)-3-(1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-8-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;methane;2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-4-one;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 8-bromo-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;tert-butyl 8-bromo-2,3,4,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocine-5-carboxylate;tert-butyl 8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocine-5-carboxylate;1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;(E)-3-(1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-8-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;methane;2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-4-one;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 8-bromo-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;tert-butyl 8-bromo-2,3,4,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocine-5-carboxylate;tert-butyl 8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocine-5-carboxylate;1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;(E)-3-(1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-8-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;methane;2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-4-one;2,2,2-trifluoroacetaldehyde is Brc1cnc2c(c1)CNCCCN2.C.C.C.C.C.CC(C)(C)OC(=O)N1CCCNc2ncc(Br)cc2C1.Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(C(=O)OC(C)(C)C)C(=O)CCN3)oc2ccccc12.Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCCN3)oc2ccccc12.O=C1CCNc2ncccc2CN1.O=CC(F)(F)F.c1cnc2c(c1)CNCCCN2.

What is the InChIKey of 8-bromo-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;tert-butyl 8-bromo-2,3,4,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocine-5-carboxylate;tert-butyl 8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocine-5-carboxylate;1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;(E)-3-(1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-8-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;methane;2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-4-one;2,2,2-trifluoroacetaldehyde?

The InChIKey is MEUKFNDOPNVIIF-XPEROUFNSA-N. The full InChI is InChI=1S/C28H32N4O5.C23H26N4O2.C14H20BrN3O2.C9H12BrN3.C9H11N3O.C9H13N3.C2HF3O.5CH4/c1-18-21-8-6-7-9-22(21)36-23(18)17-31(5)24(33)11-10-19-14-20-16-32(27(35)37-28(2,3)4)25(34)12-13-29-26(20)30-15-19;1-16-19-6-3-4-7-20(19)29-21(16)15-27(2)22(28)9-8-17-12-18-14-24-10-5-11-25-23(18)26-13-17;1-14(2,3)20-13(19)18-6-4-5-16-12-10(9-18)7-11(15)8-17-12;10-8-4-7-5-11-2-1-3-12-9(7)13-6-8;13-8-3-5-11-9-7(6-12-8)2-1-4-10-9;1-3-8-7-10-4-2-6-12-9(8)11-5-1;3-2(4,5)1-6;;;;;/h6-11,14-15H,12-13,16-17H2,1-5H3,(H,29,30);3-4,6-9,12-13,24H,5,10-11,14-15H2,1-2H3,(H,25,26);7-8H,4-6,9H2,1-3H3,(H,16,17);4,6,11H,1-3,5H2,(H,12,13);1-2,4H,3,5-6H2,(H,10,11)(H,12,13);1,3,5,10H,2,4,6-7H2,(H,11,12);1H;5*1H4/b11-10+;9-8+;;;;;;;;;;.

What are the key properties of 8-bromo-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;tert-butyl 8-bromo-2,3,4,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocine-5-carboxylate;tert-butyl 8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocine-5-carboxylate;1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;(E)-3-(1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-8-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;methane;2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-4-one;2,2,2-trifluoroacetaldehyde?

8-bromo-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;tert-butyl 8-bromo-2,3,4,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocine-5-carboxylate;tert-butyl 8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocine-5-carboxylate;1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;(E)-3-(1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-8-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;methane;2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-4-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 1998.10 g/mol, XLogP of 19.17, 8 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;tert-butyl 8-bromo-2,3,4,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocine-5-carboxylate;tert-butyl 8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocine-5-carboxylate;1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocine;(E)-3-(1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-8-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;methane;2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-4-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159545929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).