heptyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate

C32H30BrNO4 — CID 3119424

About heptyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate

heptyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate (PubChem CID 3119424) has the molecular formula C32H30BrNO4 and a molecular weight of 572.50 g/mol. Its IUPAC name is heptyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate.

Molecular Properties

• Compound Name: heptyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
• PubChem CID: 3119424
• Molecular Formula: C32H30BrNO4
• Molecular Weight: 572.50 g/mol
• Exact Mass: 571.14
• IUPAC Name: heptyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
• SMILES: CCCCCCCOC(=O)c1ccc(N2C(=O)C3C4c5ccccc5C(Br)(c5ccccc54)C3C2=O)cc1
• InChI: InChI=1S/C32H30BrNO4/c1-2-3-4-5-10-19-38-31(37)20-15-17-21(18-16-20)34-29(35)27-26-22-11-6-8-13-24(22)32(33,28(27)30(34)36)25-14-9-7-12-23(25)26/h6-9,11-18,26-28H,2-5,10,19H2,1H3
• InChIKey: VFNUWPMGRSVNSL-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.50
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate?

The IUPAC name of heptyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate (CID 3119424) is heptyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate.

What is the SMILES notation for heptyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate?

The canonical SMILES for heptyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate is CCCCCCCOC(=O)c1ccc(N2C(=O)C3C4c5ccccc5C(Br)(c5ccccc54)C3C2=O)cc1.

What is the InChIKey of heptyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate?

The InChIKey is VFNUWPMGRSVNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrNO4/c1-2-3-4-5-10-19-38-31(37)20-15-17-21(18-16-20)34-29(35)27-26-22-11-6-8-13-24(22)32(33,28(27)30(34)36)25-14-9-7-12-23(25)26/h6-9,11-18,26-28H,2-5,10,19H2,1H3.

What are the key properties of heptyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate?

heptyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate has a molecular weight of 572.50 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for heptyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate is sourced from PubChem (CID 3119424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).