19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

C31H30ClFN4O5S — CID 142591668

About 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (PubChem CID 142591668) has the molecular formula C31H30ClFN4O5S and a molecular weight of 625.12 g/mol. Its IUPAC name is 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.

Molecular Properties

• Compound Name: 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
• PubChem CID: 142591668
• Molecular Formula: C31H30ClFN4O5S
• Molecular Weight: 625.12 g/mol
• Exact Mass: 624.16
• IUPAC Name: 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
• SMILES: Cc1c2c(nn1C)CNS(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
• InChI: InChI=1S/C31H30ClFN4O5S/c1-18-27-25(35-36(18)2)17-34-43(40,41)15-5-13-37-29-23(11-12-24(32)28(27)29)22(30(37)31(38)39)7-4-14-42-26-8-3-6-19-16-20(33)9-10-21(19)26/h3,6,8-12,16,34H,4-5,7,13-15,17H2,1-2H3,(H,38,39)
• InChIKey: QXJCJEZEPLEAGB-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 115.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.12
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?

The IUPAC name of 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (CID 142591668) is 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.

What is the SMILES notation for 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?

The canonical SMILES for 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is Cc1c2c(nn1C)CNS(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31.

What is the InChIKey of 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?

The InChIKey is QXJCJEZEPLEAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O5S/c1-18-27-25(35-36(18)2)17-34-43(40,41)15-5-13-37-29-23(11-12-24(32)28(27)29)22(30(37)31(38)39)7-4-14-42-26-8-3-6-19-16-20(33)9-10-21(19)26/h3,6,8-12,16,34H,4-5,7,13-15,17H2,1-2H3,(H,38,39).

What are the key properties of 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?

19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid has a molecular weight of 625.12 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is sourced from PubChem (CID 142591668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).