2-bromocycloheptane-1,3-dione;4-bromo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-one;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraene;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol;cycloheptane-1,3-dione

C64H68Br4N6O8 — CID 157223962

About 2-bromocycloheptane-1,3-dione;4-bromo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-one;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraene;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol;cycloheptane-1,3-dione

2-bromocycloheptane-1,3-dione;4-bromo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-one;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraene;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol;cycloheptane-1,3-dione (PubChem CID 157223962) has the molecular formula C64H68Br4N6O8 and a molecular weight of 1368.90 g/mol. Its IUPAC name is 2-bromocycloheptane-1,3-dione;4-bromo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-one;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraene;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol;cycloheptane-1,3-dione.

Molecular Properties

• Compound Name: 2-bromocycloheptane-1,3-dione;4-bromo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-one;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraene;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol;cycloheptane-1,3-dione
• PubChem CID: 157223962
• Molecular Formula: C64H68Br4N6O8
• Molecular Weight: 1368.90 g/mol
• Exact Mass: 1364.18
• IUPAC Name: 2-bromocycloheptane-1,3-dione;4-bromo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-one;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraene;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol;cycloheptane-1,3-dione
• SMILES: COc1ccccc1C1(O)CCCCc2nc3ccc(Br)cn3c21.COc1ccccc1C1CCCCc2nc3ccc(Br)cn3c21.O=C1CCCCC(=O)C1.O=C1CCCCC(=O)C1Br.O=C1CCCCc2nc3ccc(Br)cn3c21
• InChI: InChI=1S/C19H19BrN2O2.C19H19BrN2O.C12H11BrN2O.C7H9BrO2.C7H10O2/c1-24-16-8-3-2-6-14(16)19(23)11-5-4-7-15-18(19)22-12-13(20)9-10-17(22)21-15;1-23-17-9-5-3-6-14(17)15-7-2-4-8-16-19(15)22-12-13(20)10-11-18(22)21-16;13-8-5-6-11-14-9-3-1-2-4-10(16)12(9)15(11)7-8;8-7-5(9)3-1-2-4-6(7)10;8-6-3-1-2-4-7(9)5-6/h2-3,6,8-10,12,23H,4-5,7,11H2,1H3;3,5-6,9-12,15H,2,4,7-8H2,1H3;5-7H,1-4H2;7H,1-4H2;1-5H2
• InChIKey: ATHZCELKJKSIHT-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 175.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.90
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromocycloheptane-1,3-dione;4-bromo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-one;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraene;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol;cycloheptane-1,3-dione?

The IUPAC name of 2-bromocycloheptane-1,3-dione;4-bromo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-one;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraene;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol;cycloheptane-1,3-dione (CID 157223962) is 2-bromocycloheptane-1,3-dione;4-bromo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-one;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraene;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol;cycloheptane-1,3-dione.

What is the SMILES notation for 2-bromocycloheptane-1,3-dione;4-bromo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-one;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraene;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol;cycloheptane-1,3-dione?

The canonical SMILES for 2-bromocycloheptane-1,3-dione;4-bromo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-one;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraene;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol;cycloheptane-1,3-dione is COc1ccccc1C1(O)CCCCc2nc3ccc(Br)cn3c21.COc1ccccc1C1CCCCc2nc3ccc(Br)cn3c21.O=C1CCCCC(=O)C1.O=C1CCCCC(=O)C1Br.O=C1CCCCc2nc3ccc(Br)cn3c21.

What is the InChIKey of 2-bromocycloheptane-1,3-dione;4-bromo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-one;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraene;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol;cycloheptane-1,3-dione?

The InChIKey is ATHZCELKJKSIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2.C19H19BrN2O.C12H11BrN2O.C7H9BrO2.C7H10O2/c1-24-16-8-3-2-6-14(16)19(23)11-5-4-7-15-18(19)22-12-13(20)9-10-17(22)21-15;1-23-17-9-5-3-6-14(17)15-7-2-4-8-16-19(15)22-12-13(20)10-11-18(22)21-16;13-8-5-6-11-14-9-3-1-2-4-10(16)12(9)15(11)7-8;8-7-5(9)3-1-2-4-6(7)10;8-6-3-1-2-4-7(9)5-6/h2-3,6,8-10,12,23H,4-5,7,11H2,1H3;3,5-6,9-12,15H,2,4,7-8H2,1H3;5-7H,1-4H2;7H,1-4H2;1-5H2.

What are the key properties of 2-bromocycloheptane-1,3-dione;4-bromo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-one;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraene;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol;cycloheptane-1,3-dione?

2-bromocycloheptane-1,3-dione;4-bromo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-one;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraene;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol;cycloheptane-1,3-dione has a molecular weight of 1368.90 g/mol, XLogP of 14.59, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromocycloheptane-1,3-dione;4-bromo-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-one;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraene;4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol;cycloheptane-1,3-dione is sourced from PubChem (CID 157223962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).