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-naphthalen-1-ylacetamide

C37H26BrN3O3 — CID 126229407

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-naphthalen-1-ylacetamide

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-naphthalen-1-ylacetamide (PubChem CID 126229407) has the molecular formula C37H26BrN3O3 and a molecular weight of 640.54 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-naphthalen-1-ylacetamide.

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-naphthalen-1-ylacetamide
• PubChem CID: 126229407
• Molecular Formula: C37H26BrN3O3
• Molecular Weight: 640.54 g/mol
• Exact Mass: 639.12
• 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-naphthalen-1-ylacetamide
• SMILES: O=C(Cc1cccc2ccccc12)N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12
• InChI: InChI=1S/C37H26BrN3O3/c38-24-16-18-25(19-17-24)41-35(43)33-32-27-12-3-5-14-29(27)37(34(33)36(41)44,30-15-6-4-13-28(30)32)21-39-40-31(42)20-23-10-7-9-22-8-1-2-11-26(22)23/h1-19,21,32-34H,20H2,(H,40,42)/b39-21-/t32?,33-,34-,37?/m0/s1
• InChIKey: FYGGPWICXCOOCP-YHGYILNWSA-N
• XLogP: 6.50
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.54
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-naphthalen-1-ylacetamide?

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-naphthalen-1-ylacetamide (CID 126229407) 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-naphthalen-1-ylacetamide.

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-naphthalen-1-ylacetamide?

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-naphthalen-1-ylacetamide is O=C(Cc1cccc2ccccc12)N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12.

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-naphthalen-1-ylacetamide?

The InChIKey is FYGGPWICXCOOCP-YHGYILNWSA-N. The full InChI is InChI=1S/C37H26BrN3O3/c38-24-16-18-25(19-17-24)41-35(43)33-32-27-12-3-5-14-29(27)37(34(33)36(41)44,30-15-6-4-13-28(30)32)21-39-40-31(42)20-23-10-7-9-22-8-1-2-11-26(22)23/h1-19,21,32-34H,20H2,(H,40,42)/b39-21-/t32?,33-,34-,37?/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-naphthalen-1-ylacetamide?

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-naphthalen-1-ylacetamide has a molecular weight of 640.54 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-naphthalen-1-ylacetamide is sourced from PubChem (CID 126229407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).