(10S,15R)-13-(3-chloro-4-fluorophenyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

C25H17ClFN3OS — CID 980389

About (10S,15R)-13-(3-chloro-4-fluorophenyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

(10S,15R)-13-(3-chloro-4-fluorophenyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one (PubChem CID 980389) has the molecular formula C25H17ClFN3OS and a molecular weight of 461.95 g/mol. Its IUPAC name is (10S,15R)-13-(3-chloro-4-fluorophenyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one.

Molecular Properties

• Compound Name: (10S,15R)-13-(3-chloro-4-fluorophenyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
• PubChem CID: 980389
• Molecular Formula: C25H17ClFN3OS
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.08
• IUPAC Name: (10S,15R)-13-(3-chloro-4-fluorophenyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
• SMILES: O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=S)N1c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C25H17ClFN3OS/c26-18-12-15(10-11-19(18)27)29-24(31)21-13-17-16-8-4-5-9-20(16)28-22(17)23(30(21)25(29)32)14-6-2-1-3-7-14/h1-12,21,23,28H,13H2/t21-,23+/m1/s1
• InChIKey: RDFYOHDWZPYYSG-GGAORHGYSA-N
• XLogP: 5.61
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,15R)-13-(3-chloro-4-fluorophenyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?

The IUPAC name of (10S,15R)-13-(3-chloro-4-fluorophenyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one (CID 980389) is (10S,15R)-13-(3-chloro-4-fluorophenyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one.

What is the SMILES notation for (10S,15R)-13-(3-chloro-4-fluorophenyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?

The canonical SMILES for (10S,15R)-13-(3-chloro-4-fluorophenyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one is O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=S)N1c1ccc(F)c(Cl)c1.

What is the InChIKey of (10S,15R)-13-(3-chloro-4-fluorophenyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?

The InChIKey is RDFYOHDWZPYYSG-GGAORHGYSA-N. The full InChI is InChI=1S/C25H17ClFN3OS/c26-18-12-15(10-11-19(18)27)29-24(31)21-13-17-16-8-4-5-9-20(16)28-22(17)23(30(21)25(29)32)14-6-2-1-3-7-14/h1-12,21,23,28H,13H2/t21-,23+/m1/s1.

What are the key properties of (10S,15R)-13-(3-chloro-4-fluorophenyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?

(10S,15R)-13-(3-chloro-4-fluorophenyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one has a molecular weight of 461.95 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,15R)-13-(3-chloro-4-fluorophenyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one is sourced from PubChem (CID 980389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).