butyl 2-[(15R,19R)-1,8-dibromo-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

C29H23Br2NO4 — CID 7115787

About butyl 2-[(15R,19R)-1,8-dibromo-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

butyl 2-[(15R,19R)-1,8-dibromo-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 7115787) has the molecular formula C29H23Br2NO4 and a molecular weight of 609.31 g/mol. Its IUPAC name is butyl 2-[(15R,19R)-1,8-dibromo-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: butyl 2-[(15R,19R)-1,8-dibromo-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: 7115787
• Molecular Formula: C29H23Br2NO4
• Molecular Weight: 609.31 g/mol
• Exact Mass: 607.00
• IUPAC Name: butyl 2-[(15R,19R)-1,8-dibromo-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: CCCCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21
• InChI: InChI=1S/C29H23Br2NO4/c1-2-3-16-36-27(35)17-10-4-9-15-22(17)32-25(33)23-24(26(32)34)29(31)19-12-6-5-11-18(19)28(23,30)20-13-7-8-14-21(20)29/h4-15,23-24H,2-3,16H2,1H3/t23-,24-,28?,29?/m1/s1
• InChIKey: WYDJLICQFDFLSN-WMHWHAQNSA-N
• XLogP: 6.05
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.31
LogP ≤ 5	6.05
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 butyl 2-[(15R,19R)-1,8-dibromo-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 butyl 2-[(15R,19R)-1,8-dibromo-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 7115787) is butyl 2-[(15R,19R)-1,8-dibromo-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 butyl 2-[(15R,19R)-1,8-dibromo-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 butyl 2-[(15R,19R)-1,8-dibromo-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 CCCCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21.

What is the InChIKey of butyl 2-[(15R,19R)-1,8-dibromo-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 WYDJLICQFDFLSN-WMHWHAQNSA-N. The full InChI is InChI=1S/C29H23Br2NO4/c1-2-3-16-36-27(35)17-10-4-9-15-22(17)32-25(33)23-24(26(32)34)29(31)19-12-6-5-11-18(19)28(23,30)20-13-7-8-14-21(20)29/h4-15,23-24H,2-3,16H2,1H3/t23-,24-,28?,29?/m1/s1.

What are the key properties of butyl 2-[(15R,19R)-1,8-dibromo-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?

butyl 2-[(15R,19R)-1,8-dibromo-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 609.31 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(15R,19R)-1,8-dibromo-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 7115787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).