(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C34H35F3N4O5 — CID 91579902

About (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 91579902) has the molecular formula C34H35F3N4O5 and a molecular weight of 636.67 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 91579902
• Molecular Formula: C34H35F3N4O5
• Molecular Weight: 636.67 g/mol
• Exact Mass: 636.26
• IUPAC Name: (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: O=C1N[C@]2(C(=O)O)C[C@H]2C=CCCCCC[C@H](Nc2cccc(C(F)(F)F)c2)C(=O)N2C[C@H](Oc3nccc4ccccc34)C[C@@H]12
• InChI: InChI=1S/C34H35F3N4O5/c35-34(36,37)22-11-8-12-24(17-22)39-27-14-5-3-1-2-4-10-23-19-33(23,32(44)45)40-29(42)28-18-25(20-41(28)31(27)43)46-30-26-13-7-6-9-21(26)15-16-38-30/h4,6-13,15-17,23,25,27-28,39H,1-3,5,14,18-20H2,(H,40,42)(H,44,45)/t23-,25-,27+,28+,33-/m1/s1
• InChIKey: HEAORQMHIHHGAT-XAVRLNMUSA-N
• XLogP: 5.56
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 91579902) is (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is O=C1N[C@]2(C(=O)O)C[C@H]2C=CCCCCC[C@H](Nc2cccc(C(F)(F)F)c2)C(=O)N2C[C@H](Oc3nccc4ccccc34)C[C@@H]12.

What is the InChIKey of (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is HEAORQMHIHHGAT-XAVRLNMUSA-N. The full InChI is InChI=1S/C34H35F3N4O5/c35-34(36,37)22-11-8-12-24(17-22)39-27-14-5-3-1-2-4-10-23-19-33(23,32(44)45)40-29(42)28-18-25(20-41(28)31(27)43)46-30-26-13-7-6-9-21(26)15-16-38-30/h4,6-13,15-17,23,25,27-28,39H,1-3,5,14,18-20H2,(H,40,42)(H,44,45)/t23-,25-,27+,28+,33-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 636.67 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 91579902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).