2-amino-N-[(Z)-[(15R,19S)-17-(4-fluorophenyl)-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

C32H23FN4O3 — CID 124558641

About 2-amino-N-[(Z)-[(15R,19S)-17-(4-fluorophenyl)-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

2-amino-N-[(Z)-[(15R,19S)-17-(4-fluorophenyl)-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 124558641) has the molecular formula C32H23FN4O3 and a molecular weight of 530.56 g/mol. Its IUPAC name is 2-amino-N-[(Z)-[(15R,19S)-17-(4-fluorophenyl)-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: 2-amino-N-[(Z)-[(15R,19S)-17-(4-fluorophenyl)-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: 124558641
• Molecular Formula: C32H23FN4O3
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.18
• IUPAC Name: 2-amino-N-[(Z)-[(15R,19S)-17-(4-fluorophenyl)-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: Nc1ccccc1C(=O)N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12
• InChI: InChI=1S/C32H23FN4O3/c33-18-13-15-19(16-14-18)37-30(39)27-26-20-7-1-4-10-23(20)32(28(27)31(37)40,24-11-5-2-8-21(24)26)17-35-36-29(38)22-9-3-6-12-25(22)34/h1-17,26-28H,34H2,(H,36,38)/b35-17-/t26?,27-,28-,32?/m0/s1
• InChIKey: AKRRHPUSCBJDCE-LNFHBKAXSA-N
• XLogP: 4.37
• TPSA: 104.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-amino-N-[(Z)-[(15R,19S)-17-(4-fluorophenyl)-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 2-amino-N-[(Z)-[(15R,19S)-17-(4-fluorophenyl)-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 124558641) is 2-amino-N-[(Z)-[(15R,19S)-17-(4-fluorophenyl)-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 2-amino-N-[(Z)-[(15R,19S)-17-(4-fluorophenyl)-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 2-amino-N-[(Z)-[(15R,19S)-17-(4-fluorophenyl)-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 Nc1ccccc1C(=O)N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12.

What is the InChIKey of 2-amino-N-[(Z)-[(15R,19S)-17-(4-fluorophenyl)-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 AKRRHPUSCBJDCE-LNFHBKAXSA-N. The full InChI is InChI=1S/C32H23FN4O3/c33-18-13-15-19(16-14-18)37-30(39)27-26-20-7-1-4-10-23(20)32(28(27)31(37)40,24-11-5-2-8-21(24)26)17-35-36-29(38)22-9-3-6-12-25(22)34/h1-17,26-28H,34H2,(H,36,38)/b35-17-/t26?,27-,28-,32?/m0/s1.

What are the key properties of 2-amino-N-[(Z)-[(15R,19S)-17-(4-fluorophenyl)-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?

2-amino-N-[(Z)-[(15R,19S)-17-(4-fluorophenyl)-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 530.56 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(Z)-[(15R,19S)-17-(4-fluorophenyl)-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 124558641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).