[2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate

C27H24BrNO3 — CID 6548606

About [2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate (PubChem CID 6548606) has the molecular formula C27H24BrNO3 and a molecular weight of 490.40 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate.

Molecular Properties

• Compound Name: [2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
• PubChem CID: 6548606
• Molecular Formula: C27H24BrNO3
• Molecular Weight: 490.40 g/mol
• Exact Mass: 489.09
• IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
• SMILES: O=C(COC(=O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@@H]21)c1ccc(Br)cc1
• InChI: InChI=1S/C27H24BrNO3/c28-20-9-7-16(8-10-20)25(30)15-32-27(31)19-11-23-21-5-1-3-17(21)13-29-14-18-4-2-6-22(18)24(12-19)26(23)29/h1-2,5-12,17-18,21-22H,3-4,13-15H2/t17-,18-,21-,22-/m1/s1
• InChIKey: YKJMQPTYJSHAOV-MCEIDBOGSA-N
• XLogP: 5.64
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.40
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?

The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate (CID 6548606) is [2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate.

What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?

The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate is O=C(COC(=O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@@H]21)c1ccc(Br)cc1.

What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?

The InChIKey is YKJMQPTYJSHAOV-MCEIDBOGSA-N. The full InChI is InChI=1S/C27H24BrNO3/c28-20-9-7-16(8-10-20)25(30)15-32-27(31)19-11-23-21-5-1-3-17(21)13-29-14-18-4-2-6-22(18)24(12-19)26(23)29/h1-2,5-12,17-18,21-22H,3-4,13-15H2/t17-,18-,21-,22-/m1/s1.

What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?

[2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate has a molecular weight of 490.40 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate is sourced from PubChem (CID 6548606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).