5-bromo-N-[(Z)-[(15S,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxybenzamide

C32H20BrCl2N3O4 — CID 124586963

About 5-bromo-N-[(Z)-[(15S,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxybenzamide

5-bromo-N-[(Z)-[(15S,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxybenzamide (PubChem CID 124586963) has the molecular formula C32H20BrCl2N3O4 and a molecular weight of 661.34 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[(15S,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(Z)-[(15S,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxybenzamide
• PubChem CID: 124586963
• Molecular Formula: C32H20BrCl2N3O4
• Molecular Weight: 661.34 g/mol
• Exact Mass: 659.00
• IUPAC Name: 5-bromo-N-[(Z)-[(15S,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxybenzamide
• SMILES: O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12)c1cc(Br)ccc1O
• InChI: InChI=1S/C32H20BrCl2N3O4/c33-16-9-12-25(39)20(13-16)29(40)37-36-15-32-21-7-3-1-5-18(21)26(19-6-2-4-8-22(19)32)27-28(32)31(42)38(30(27)41)24-11-10-17(34)14-23(24)35/h1-15,26-28,39H,(H,37,40)/b36-15-/t26?,27-,28+,32?/m0/s1
• InChIKey: AGVGNLGJXRZPPC-DRRVYOJNSA-N
• XLogP: 6.43
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.34
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-N-[(Z)-[(15S,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxybenzamide?

The IUPAC name of 5-bromo-N-[(Z)-[(15S,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxybenzamide (CID 124586963) is 5-bromo-N-[(Z)-[(15S,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxybenzamide.

What is the SMILES notation for 5-bromo-N-[(Z)-[(15S,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxybenzamide?

The canonical SMILES for 5-bromo-N-[(Z)-[(15S,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxybenzamide is O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12)c1cc(Br)ccc1O.

What is the InChIKey of 5-bromo-N-[(Z)-[(15S,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxybenzamide?

The InChIKey is AGVGNLGJXRZPPC-DRRVYOJNSA-N. The full InChI is InChI=1S/C32H20BrCl2N3O4/c33-16-9-12-25(39)20(13-16)29(40)37-36-15-32-21-7-3-1-5-18(21)26(19-6-2-4-8-22(19)32)27-28(32)31(42)38(30(27)41)24-11-10-17(34)14-23(24)35/h1-15,26-28,39H,(H,37,40)/b36-15-/t26?,27-,28+,32?/m0/s1.

What are the key properties of 5-bromo-N-[(Z)-[(15S,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxybenzamide?

5-bromo-N-[(Z)-[(15S,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxybenzamide has a molecular weight of 661.34 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(Z)-[(15S,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxybenzamide is sourced from PubChem (CID 124586963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).