4-chloro-N-[(Z)-[(15S,19S)-17-(4-methylphenyl)-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

C33H24ClN3O3 — CID 126233422

About 4-chloro-N-[(Z)-[(15S,19S)-17-(4-methylphenyl)-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

4-chloro-N-[(Z)-[(15S,19S)-17-(4-methylphenyl)-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 126233422) has the molecular formula C33H24ClN3O3 and a molecular weight of 546.03 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-[(15S,19S)-17-(4-methylphenyl)-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: 4-chloro-N-[(Z)-[(15S,19S)-17-(4-methylphenyl)-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: 126233422
• Molecular Formula: C33H24ClN3O3
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.15
• IUPAC Name: 4-chloro-N-[(Z)-[(15S,19S)-17-(4-methylphenyl)-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: Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N\NC(=O)c5ccc(Cl)cc5)(c5ccccc54)[C@H]3C2=O)cc1
• InChI: InChI=1S/C33H24ClN3O3/c1-19-10-16-22(17-11-19)37-31(39)28-27-23-6-2-4-8-25(23)33(29(28)32(37)40,26-9-5-3-7-24(26)27)18-35-36-30(38)20-12-14-21(34)15-13-20/h2-18,27-29H,1H3,(H,36,38)/b35-18-/t27?,28-,29+,33?/m0/s1
• InChIKey: UMFPQVVXYJWKHZ-BXAFPDBCSA-N
• XLogP: 5.62
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	5.62
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 4-chloro-N-[(Z)-[(15S,19S)-17-(4-methylphenyl)-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 4-chloro-N-[(Z)-[(15S,19S)-17-(4-methylphenyl)-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 126233422) is 4-chloro-N-[(Z)-[(15S,19S)-17-(4-methylphenyl)-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 4-chloro-N-[(Z)-[(15S,19S)-17-(4-methylphenyl)-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 4-chloro-N-[(Z)-[(15S,19S)-17-(4-methylphenyl)-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 Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N\NC(=O)c5ccc(Cl)cc5)(c5ccccc54)[C@H]3C2=O)cc1.

What is the InChIKey of 4-chloro-N-[(Z)-[(15S,19S)-17-(4-methylphenyl)-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 UMFPQVVXYJWKHZ-BXAFPDBCSA-N. The full InChI is InChI=1S/C33H24ClN3O3/c1-19-10-16-22(17-11-19)37-31(39)28-27-23-6-2-4-8-25(23)33(29(28)32(37)40,26-9-5-3-7-24(26)27)18-35-36-30(38)20-12-14-21(34)15-13-20/h2-18,27-29H,1H3,(H,36,38)/b35-18-/t27?,28-,29+,33?/m0/s1.

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

4-chloro-N-[(Z)-[(15S,19S)-17-(4-methylphenyl)-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 546.03 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(Z)-[(15S,19S)-17-(4-methylphenyl)-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 126233422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).