1-[(5R,6R)-6-(bromomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]-N-methylmethanamine;[(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methanol;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;methane;tetrabromomethane

C53H55Br5Cl3N3O4 — CID 157144856

About 1-[(5R,6R)-6-(bromomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]-N-methylmethanamine;[(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methanol;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;methane;tetrabromomethane

1-[(5R,6R)-6-(bromomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]-N-methylmethanamine;[(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methanol;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;methane;tetrabromomethane (PubChem CID 157144856) has the molecular formula C53H55Br5Cl3N3O4 and a molecular weight of 1303.92 g/mol. Its IUPAC name is 1-[(5R,6R)-6-(bromomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]-N-methylmethanamine;[(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methanol;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;methane;tetrabromomethane.

Molecular Properties

• Compound Name: 1-[(5R,6R)-6-(bromomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]-N-methylmethanamine;[(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methanol;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;methane;tetrabromomethane
• PubChem CID: 157144856
• Molecular Formula: C53H55Br5Cl3N3O4
• Molecular Weight: 1303.92 g/mol
• Exact Mass: 1296.92
• IUPAC Name: 1-[(5R,6R)-6-(bromomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]-N-methylmethanamine;[(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methanol;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;methane;tetrabromomethane
• SMILES: BrC(Br)(Br)Br.C.CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1.CNC[C@H]1c2cc(Cl)ccc2Oc2ccccc2[C@@H]1CBr.CNC[C@H]1c2cc(Cl)ccc2Oc2ccccc2[C@@H]1CO
• InChI: InChI=1S/C17H17BrClNO.C17H18ClNO2.C17H16ClNO.CBr4.CH4/c1-20-10-15-13-8-11(19)6-7-17(13)21-16-5-3-2-4-12(16)14(15)9-18;1-19-9-14-13-8-11(18)6-7-17(13)21-16-5-3-2-4-12(16)15(14)10-20;1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;2-1(3,4)5;/h2-8,14-15,20H,9-10H2,1H3;2-8,14-15,19-20H,9-10H2,1H3;2-8,14-15H,9-10H2,1H3;;1H4/t3*14-,15-;;/m000../s1
• InChIKey: AKOZEPGYRPTWII-CLMICYAISA-N
• XLogP: 16.52
• TPSA: 75.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1303.92
LogP ≤ 5	16.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5R,6R)-6-(bromomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]-N-methylmethanamine;[(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methanol;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;methane;tetrabromomethane?

The IUPAC name of 1-[(5R,6R)-6-(bromomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]-N-methylmethanamine;[(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methanol;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;methane;tetrabromomethane (CID 157144856) is 1-[(5R,6R)-6-(bromomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]-N-methylmethanamine;[(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methanol;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;methane;tetrabromomethane.

What is the SMILES notation for 1-[(5R,6R)-6-(bromomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]-N-methylmethanamine;[(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methanol;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;methane;tetrabromomethane?

The canonical SMILES for 1-[(5R,6R)-6-(bromomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]-N-methylmethanamine;[(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methanol;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;methane;tetrabromomethane is BrC(Br)(Br)Br.C.CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1.CNC[C@H]1c2cc(Cl)ccc2Oc2ccccc2[C@@H]1CBr.CNC[C@H]1c2cc(Cl)ccc2Oc2ccccc2[C@@H]1CO.

What is the InChIKey of 1-[(5R,6R)-6-(bromomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]-N-methylmethanamine;[(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methanol;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;methane;tetrabromomethane?

The InChIKey is AKOZEPGYRPTWII-CLMICYAISA-N. The full InChI is InChI=1S/C17H17BrClNO.C17H18ClNO2.C17H16ClNO.CBr4.CH4/c1-20-10-15-13-8-11(19)6-7-17(13)21-16-5-3-2-4-12(16)14(15)9-18;1-19-9-14-13-8-11(18)6-7-17(13)21-16-5-3-2-4-12(16)15(14)10-20;1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;2-1(3,4)5;/h2-8,14-15,20H,9-10H2,1H3;2-8,14-15,19-20H,9-10H2,1H3;2-8,14-15H,9-10H2,1H3;;1H4/t3*14-,15-;;/m000../s1.

What are the key properties of 1-[(5R,6R)-6-(bromomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]-N-methylmethanamine;[(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methanol;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;methane;tetrabromomethane?

1-[(5R,6R)-6-(bromomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]-N-methylmethanamine;[(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methanol;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;methane;tetrabromomethane has a molecular weight of 1303.92 g/mol, XLogP of 16.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5R,6R)-6-(bromomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]-N-methylmethanamine;[(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methanol;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;methane;tetrabromomethane is sourced from PubChem (CID 157144856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).