(4R,6R,7E,16S)-18-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-1,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C38H44F3N5O6S2 — CID 59154133

About (4R,6R,7E,16S)-18-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-1,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(4R,6R,7E,16S)-18-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-1,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 59154133) has the molecular formula C38H44F3N5O6S2 and a molecular weight of 787.93 g/mol. Its IUPAC name is (4R,6R,7E,16S)-18-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-1,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (4R,6R,7E,16S)-18-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-1,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 59154133
• Molecular Formula: C38H44F3N5O6S2
• Molecular Weight: 787.93 g/mol
• Exact Mass: 787.27
• IUPAC Name: (4R,6R,7E,16S)-18-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-1,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: Cc1ccc2c(OC3C[C@H]4C(=O)N(C)CCCCC/C=C/[C@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)CC(=O)N4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C
• InChI: InChI=1S/C38H44F3N5O6S2/c1-22-11-12-26-29(17-27(42-32(26)23(22)2)33-43-30(21-53-33)38(39,40)41)52-25-16-28-34(48)45(4)15-9-7-5-6-8-10-24-18-37(24,19-31(47)46(28)20-25)35(49)44-54(50,51)36(3)13-14-36/h8,10-12,17,21,24-25,28H,5-7,9,13-16,18-20H2,1-4H3,(H,44,49)/b10-8+/t24-,25?,28-,37+/m0/s1
• InChIKey: RULQSGJHKXUGMO-LTEIHFCCSA-N
• XLogP: 6.33
• TPSA: 138.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.93
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6R,7E,16S)-18-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-1,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (4R,6R,7E,16S)-18-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-1,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 59154133) is (4R,6R,7E,16S)-18-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-1,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (4R,6R,7E,16S)-18-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-1,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (4R,6R,7E,16S)-18-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-1,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cc1ccc2c(OC3C[C@H]4C(=O)N(C)CCCCC/C=C/[C@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)CC(=O)N4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C.

What is the InChIKey of (4R,6R,7E,16S)-18-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-1,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is RULQSGJHKXUGMO-LTEIHFCCSA-N. The full InChI is InChI=1S/C38H44F3N5O6S2/c1-22-11-12-26-29(17-27(42-32(26)23(22)2)33-43-30(21-53-33)38(39,40)41)52-25-16-28-34(48)45(4)15-9-7-5-6-8-10-24-18-37(24,19-31(47)46(28)20-25)35(49)44-54(50,51)36(3)13-14-36/h8,10-12,17,21,24-25,28H,5-7,9,13-16,18-20H2,1-4H3,(H,44,49)/b10-8+/t24-,25?,28-,37+/m0/s1.

What are the key properties of (4R,6R,7E,16S)-18-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-1,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(4R,6R,7E,16S)-18-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-1,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 787.93 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6R,7E,16S)-18-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-1,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 59154133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).