19-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-15-[(5-methylthiophene-2-carbonyl)amino]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide

C39H45FN6O7S2 — CID 123204186

About 19-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-15-[(5-methylthiophene-2-carbonyl)amino]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide

19-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-15-[(5-methylthiophene-2-carbonyl)amino]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide (PubChem CID 123204186) has the molecular formula C39H45FN6O7S2 and a molecular weight of 792.96 g/mol. Its IUPAC name is 19-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-15-[(5-methylthiophene-2-carbonyl)amino]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide.

Molecular Properties

• Compound Name: 19-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-15-[(5-methylthiophene-2-carbonyl)amino]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide
• PubChem CID: 123204186
• Molecular Formula: C39H45FN6O7S2
• Molecular Weight: 792.96 g/mol
• Exact Mass: 792.28
• IUPAC Name: 19-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-15-[(5-methylthiophene-2-carbonyl)amino]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide
• SMILES: CCc1nc2cccc(F)c2nc1OC1CC2C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)C=CC3C=CCCCCCC(NC(=O)c3ccc(C)s3)C(=O)N2C1
• InChI: InChI=1S/C39H45FN6O7S2/c1-4-27-35(43-32-26(40)12-10-14-28(32)41-27)53-25-21-30-33(47)44-39(37(50)45-55(51,52)38(3)19-20-38)18-17-24(39)11-8-6-5-7-9-13-29(36(49)46(30)22-25)42-34(48)31-16-15-23(2)54-31/h8,10-12,14-18,24-25,29-30H,4-7,9,13,19-22H2,1-3H3,(H,42,48)(H,44,47)(H,45,50)
• InChIKey: JMQZEDCCAPYJJW-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 176.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	792.96
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-15-[(5-methylthiophene-2-carbonyl)amino]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide?

The IUPAC name of 19-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-15-[(5-methylthiophene-2-carbonyl)amino]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide (CID 123204186) is 19-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-15-[(5-methylthiophene-2-carbonyl)amino]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide.

What is the SMILES notation for 19-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-15-[(5-methylthiophene-2-carbonyl)amino]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide?

The canonical SMILES for 19-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-15-[(5-methylthiophene-2-carbonyl)amino]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide is CCc1nc2cccc(F)c2nc1OC1CC2C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)C=CC3C=CCCCCCC(NC(=O)c3ccc(C)s3)C(=O)N2C1.

What is the InChIKey of 19-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-15-[(5-methylthiophene-2-carbonyl)amino]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide?

The InChIKey is JMQZEDCCAPYJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN6O7S2/c1-4-27-35(43-32-26(40)12-10-14-28(32)41-27)53-25-21-30-33(47)44-39(37(50)45-55(51,52)38(3)19-20-38)18-17-24(39)11-8-6-5-7-9-13-29(36(49)46(30)22-25)42-34(48)31-16-15-23(2)54-31/h8,10-12,14-18,24-25,29-30H,4-7,9,13,19-22H2,1-3H3,(H,42,48)(H,44,47)(H,45,50).

What are the key properties of 19-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-15-[(5-methylthiophene-2-carbonyl)amino]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide?

19-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-15-[(5-methylthiophene-2-carbonyl)amino]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide has a molecular weight of 792.96 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-15-[(5-methylthiophene-2-carbonyl)amino]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide is sourced from PubChem (CID 123204186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).