N-[(Z)-[(15S,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]-3-phenylpropanamide

C34H26FN3O3 — CID 124558875

About N-[(Z)-[(15S,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]-3-phenylpropanamide

N-[(Z)-[(15S,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]-3-phenylpropanamide (PubChem CID 124558875) has the molecular formula C34H26FN3O3 and a molecular weight of 543.60 g/mol. Its IUPAC name is N-[(Z)-[(15S,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]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[(Z)-[(15S,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]-3-phenylpropanamide
• PubChem CID: 124558875
• Molecular Formula: C34H26FN3O3
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.20
• IUPAC Name: N-[(Z)-[(15S,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]-3-phenylpropanamide
• SMILES: O=C(CCc1ccccc1)N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12
• InChI: InChI=1S/C34H26FN3O3/c35-22-15-17-23(18-16-22)38-32(40)30-29-24-10-4-6-12-26(24)34(31(30)33(38)41,27-13-7-5-11-25(27)29)20-36-37-28(39)19-14-21-8-2-1-3-9-21/h1-13,15-18,20,29-31H,14,19H2,(H,37,39)/b36-20-/t29?,30-,31+,34?/m0/s1
• InChIKey: XTRIWOOMKGYUSX-JXVUSSLYSA-N
• XLogP: 5.11
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	5.11
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)-[(15S,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]-3-phenylpropanamide?

The IUPAC name of N-[(Z)-[(15S,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]-3-phenylpropanamide (CID 124558875) is N-[(Z)-[(15S,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]-3-phenylpropanamide.

What is the SMILES notation for N-[(Z)-[(15S,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]-3-phenylpropanamide?

The canonical SMILES for N-[(Z)-[(15S,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]-3-phenylpropanamide is O=C(CCc1ccccc1)N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12.

What is the InChIKey of N-[(Z)-[(15S,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]-3-phenylpropanamide?

The InChIKey is XTRIWOOMKGYUSX-JXVUSSLYSA-N. The full InChI is InChI=1S/C34H26FN3O3/c35-22-15-17-23(18-16-22)38-32(40)30-29-24-10-4-6-12-26(24)34(31(30)33(38)41,27-13-7-5-11-25(27)29)20-36-37-28(39)19-14-21-8-2-1-3-9-21/h1-13,15-18,20,29-31H,14,19H2,(H,37,39)/b36-20-/t29?,30-,31+,34?/m0/s1.

What are the key properties of N-[(Z)-[(15S,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]-3-phenylpropanamide?

N-[(Z)-[(15S,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]-3-phenylpropanamide has a molecular weight of 543.60 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15S,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]-3-phenylpropanamide is sourced from PubChem (CID 124558875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).