N-[(Z)-[(15R,19S)-17-(4-bromophenyl)-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

C32H22BrN3O4 — CID 126224636

About N-[(Z)-[(15R,19S)-17-(4-bromophenyl)-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

N-[(Z)-[(15R,19S)-17-(4-bromophenyl)-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 126224636) has the molecular formula C32H22BrN3O4 and a molecular weight of 592.45 g/mol. Its IUPAC name is N-[(Z)-[(15R,19S)-17-(4-bromophenyl)-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: N-[(Z)-[(15R,19S)-17-(4-bromophenyl)-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: 126224636
• Molecular Formula: C32H22BrN3O4
• Molecular Weight: 592.45 g/mol
• Exact Mass: 591.08
• IUPAC Name: N-[(Z)-[(15R,19S)-17-(4-bromophenyl)-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(Br)cc3)C(=O)[C@H]12)c1ccccc1O
• InChI: InChI=1S/C32H22BrN3O4/c33-18-13-15-19(16-14-18)36-30(39)27-26-20-7-1-4-10-23(20)32(28(27)31(36)40,24-11-5-2-8-21(24)26)17-34-35-29(38)22-9-3-6-12-25(22)37/h1-17,26-28,37H,(H,35,38)/b34-17-/t26?,27-,28-,32?/m0/s1
• InChIKey: FHHILTXDJHEWMC-HJOZPFKESA-N
• XLogP: 5.12
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.45
LogP ≤ 5	5.12
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 N-[(Z)-[(15R,19S)-17-(4-bromophenyl)-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 N-[(Z)-[(15R,19S)-17-(4-bromophenyl)-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 126224636) is N-[(Z)-[(15R,19S)-17-(4-bromophenyl)-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 N-[(Z)-[(15R,19S)-17-(4-bromophenyl)-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 N-[(Z)-[(15R,19S)-17-(4-bromophenyl)-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(Br)cc3)C(=O)[C@H]12)c1ccccc1O.

What is the InChIKey of N-[(Z)-[(15R,19S)-17-(4-bromophenyl)-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 FHHILTXDJHEWMC-HJOZPFKESA-N. The full InChI is InChI=1S/C32H22BrN3O4/c33-18-13-15-19(16-14-18)36-30(39)27-26-20-7-1-4-10-23(20)32(28(27)31(36)40,24-11-5-2-8-21(24)26)17-34-35-29(38)22-9-3-6-12-25(22)37/h1-17,26-28,37H,(H,35,38)/b34-17-/t26?,27-,28-,32?/m0/s1.

What are the key properties of N-[(Z)-[(15R,19S)-17-(4-bromophenyl)-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?

N-[(Z)-[(15R,19S)-17-(4-bromophenyl)-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 592.45 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15R,19S)-17-(4-bromophenyl)-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 126224636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).