23-[4-(4-fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene

C36H20FN3S — CID 118545707

About 23-[4-(4-fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene

23-[4-(4-fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene (PubChem CID 118545707) has the molecular formula C36H20FN3S and a molecular weight of 545.64 g/mol. Its IUPAC name is 23-[4-(4-fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene.

Molecular Properties

• Compound Name: 23-[4-(4-fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
• PubChem CID: 118545707
• Molecular Formula: C36H20FN3S
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.14
• IUPAC Name: 23-[4-(4-fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
• SMILES: Fc1ccc(-c2nc(-n3c4ccccc4c4ccc5ccc6c7ccccc7sc6c5c43)nc3ccccc23)cc1
• InChI: InChI=1S/C36H20FN3S/c37-23-17-13-22(14-18-23)33-28-9-1-4-10-29(28)38-36(39-33)40-30-11-5-2-7-24(30)26-19-15-21-16-20-27-25-8-3-6-12-31(25)41-35(27)32(21)34(26)40/h1-20H
• InChIKey: WEAPJRXNDPOQBL-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 23-[4-(4-fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene?

The IUPAC name of 23-[4-(4-fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene (CID 118545707) is 23-[4-(4-fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene.

What is the SMILES notation for 23-[4-(4-fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene?

The canonical SMILES for 23-[4-(4-fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene is Fc1ccc(-c2nc(-n3c4ccccc4c4ccc5ccc6c7ccccc7sc6c5c43)nc3ccccc23)cc1.

What is the InChIKey of 23-[4-(4-fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene?

The InChIKey is WEAPJRXNDPOQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20FN3S/c37-23-17-13-22(14-18-23)33-28-9-1-4-10-29(28)38-36(39-33)40-30-11-5-2-7-24(30)26-19-15-21-16-20-27-25-8-3-6-12-31(25)41-35(27)32(21)34(26)40/h1-20H.

What are the key properties of 23-[4-(4-fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene?

23-[4-(4-fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene has a molecular weight of 545.64 g/mol, XLogP of 10.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[4-(4-fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 118545707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).