5-bromo-2-hydroxy-N-[(E)-[17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide

C32H21BrN4O6 — CID 21370774

About 5-bromo-2-hydroxy-N-[(E)-[17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide

5-bromo-2-hydroxy-N-[(E)-[17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide (PubChem CID 21370774) has the molecular formula C32H21BrN4O6 and a molecular weight of 637.45 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-N-[(E)-[17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-hydroxy-N-[(E)-[17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide
• PubChem CID: 21370774
• Molecular Formula: C32H21BrN4O6
• Molecular Weight: 637.45 g/mol
• Exact Mass: 636.06
• IUPAC Name: 5-bromo-2-hydroxy-N-[(E)-[17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide
• SMILES: O=C(N/N=C/C12c3ccccc3C(c3ccccc31)C1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C12)c1cc(Br)ccc1O
• InChI: InChI=1S/C32H21BrN4O6/c33-17-9-14-25(38)22(15-17)29(39)35-34-16-32-23-7-3-1-5-20(23)26(21-6-2-4-8-24(21)32)27-28(32)31(41)36(30(27)40)18-10-12-19(13-11-18)37(42)43/h1-16,26-28,38H,(H,35,39)/b34-16+
• InChIKey: VEDNUHHDPBDQNR-AABVJFSESA-N
• XLogP: 5.03
• TPSA: 142.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.45
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-N-[(E)-[17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

The IUPAC name of 5-bromo-2-hydroxy-N-[(E)-[17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide (CID 21370774) is 5-bromo-2-hydroxy-N-[(E)-[17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide.

What is the SMILES notation for 5-bromo-2-hydroxy-N-[(E)-[17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

The canonical SMILES for 5-bromo-2-hydroxy-N-[(E)-[17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide is O=C(N/N=C/C12c3ccccc3C(c3ccccc31)C1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C12)c1cc(Br)ccc1O.

What is the InChIKey of 5-bromo-2-hydroxy-N-[(E)-[17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

The InChIKey is VEDNUHHDPBDQNR-AABVJFSESA-N. The full InChI is InChI=1S/C32H21BrN4O6/c33-17-9-14-25(38)22(15-17)29(39)35-34-16-32-23-7-3-1-5-20(23)26(21-6-2-4-8-24(21)32)27-28(32)31(41)36(30(27)40)18-10-12-19(13-11-18)37(42)43/h1-16,26-28,38H,(H,35,39)/b34-16+.

What are the key properties of 5-bromo-2-hydroxy-N-[(E)-[17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

5-bromo-2-hydroxy-N-[(E)-[17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide has a molecular weight of 637.45 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-hydroxy-N-[(E)-[17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 21370774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).