(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C38H41F3N6O7S — CID 160626833

About (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 160626833) has the molecular formula C38H41F3N6O7S and a molecular weight of 782.84 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 160626833
• Molecular Formula: C38H41F3N6O7S
• Molecular Weight: 782.84 g/mol
• Exact Mass: 782.27
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: Cc1cnc(C(=O)C[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)CC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5nc4C(F)(F)F)CN3C2=O)cn1
• InChI: InChI=1S/C38H41F3N6O7S/c1-22-19-43-29(20-42-22)31(48)15-23-9-5-3-2-4-6-10-24-17-37(24,36(51)46-55(52,53)26-13-14-26)18-32(49)30-16-25(21-47(30)35(23)50)54-34-33(38(39,40)41)44-27-11-7-8-12-28(27)45-34/h6-8,10-12,19-20,23-26,30H,2-5,9,13-18,21H2,1H3,(H,46,51)/b10-6-/t23-,24-,25-,30+,37-/m1/s1
• InChIKey: RHKISDZLVPKODS-MNPUFUNQSA-N
• XLogP: 5.08
• TPSA: 178.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.84
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 160626833) is (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cc1cnc(C(=O)C[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)CC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5nc4C(F)(F)F)CN3C2=O)cn1.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is RHKISDZLVPKODS-MNPUFUNQSA-N. The full InChI is InChI=1S/C38H41F3N6O7S/c1-22-19-43-29(20-42-22)31(48)15-23-9-5-3-2-4-6-10-24-17-37(24,36(51)46-55(52,53)26-13-14-26)18-32(49)30-16-25(21-47(30)35(23)50)54-34-33(38(39,40)41)44-27-11-7-8-12-28(27)45-34/h6-8,10-12,19-20,23-26,30H,2-5,9,13-18,21H2,1H3,(H,46,51)/b10-6-/t23-,24-,25-,30+,37-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 782.84 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 160626833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).