N-[[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]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

C31H26FN3O5 — CID 3669867

About N-[[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]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

N-[[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]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (PubChem CID 3669867) has the molecular formula C31H26FN3O5 and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[[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]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[[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]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
• PubChem CID: 3669867
• Molecular Formula: C31H26FN3O5
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.19
• IUPAC Name: N-[[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]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
• SMILES: CC1(CC(=O)NN=CC23c4ccccc4C(c4ccccc42)C2C(=O)N(c4ccc(F)cc4)C(=O)C23)OCCO1
• InChI: InChI=1S/C31H26FN3O5/c1-30(39-14-15-40-30)16-24(36)34-33-17-31-22-8-4-2-6-20(22)25(21-7-3-5-9-23(21)31)26-27(31)29(38)35(28(26)37)19-12-10-18(32)11-13-19/h2-13,17,25-27H,14-16H2,1H3,(H,34,36)
• InChIKey: VTOFLBOPQLNSEL-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[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]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?

The IUPAC name of N-[[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]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (CID 3669867) is N-[[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]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.

What is the SMILES notation for N-[[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]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?

The canonical SMILES for N-[[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]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is CC1(CC(=O)NN=CC23c4ccccc4C(c4ccccc42)C2C(=O)N(c4ccc(F)cc4)C(=O)C23)OCCO1.

What is the InChIKey of N-[[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]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?

The InChIKey is VTOFLBOPQLNSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O5/c1-30(39-14-15-40-30)16-24(36)34-33-17-31-22-8-4-2-6-20(22)25(21-7-3-5-9-23(21)31)26-27(31)29(38)35(28(26)37)19-12-10-18(32)11-13-19/h2-13,17,25-27H,14-16H2,1H3,(H,34,36).

What are the key properties of N-[[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]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?

N-[[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]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide has a molecular weight of 539.56 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[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]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is sourced from PubChem (CID 3669867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).