11-(4-fluorophenyl)-14-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C31H25FN4O3S — CID 4579162

About 11-(4-fluorophenyl)-14-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

11-(4-fluorophenyl)-14-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 4579162) has the molecular formula C31H25FN4O3S and a molecular weight of 552.63 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-14-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: 11-(4-fluorophenyl)-14-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 4579162
• Molecular Formula: C31H25FN4O3S
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.16
• IUPAC Name: 11-(4-fluorophenyl)-14-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: O=c1c(=Cc2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc2n1C(c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C31H25FN4O3S/c32-22-11-8-21(9-12-22)29-24-13-10-20-5-1-2-6-23(20)28(24)33-31-35(29)30(37)27(40-31)18-19-7-14-25(26(17-19)36(38)39)34-15-3-4-16-34/h1-2,5-9,11-12,14,17-18,29H,3-4,10,13,15-16H2
• InChIKey: YSVGJTOFNXOOTP-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 80.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorophenyl)-14-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of 11-(4-fluorophenyl)-14-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 4579162) is 11-(4-fluorophenyl)-14-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for 11-(4-fluorophenyl)-14-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for 11-(4-fluorophenyl)-14-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=c1c(=Cc2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc2n1C(c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of 11-(4-fluorophenyl)-14-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is YSVGJTOFNXOOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O3S/c32-22-11-8-21(9-12-22)29-24-13-10-20-5-1-2-6-23(20)28(24)33-31-35(29)30(37)27(40-31)18-19-7-14-25(26(17-19)36(38)39)34-15-3-4-16-34/h1-2,5-9,11-12,14,17-18,29H,3-4,10,13,15-16H2.

What are the key properties of 11-(4-fluorophenyl)-14-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

11-(4-fluorophenyl)-14-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 552.63 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-fluorophenyl)-14-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 4579162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).