(1S,4R,7Z,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C41H43N9O7S2 — CID 67984139

About (1S,4R,7Z,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,7Z,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 67984139) has the molecular formula C41H43N9O7S2 and a molecular weight of 837.98 g/mol. Its IUPAC name is (1S,4R,7Z,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,7Z,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 67984139
• Molecular Formula: C41H43N9O7S2
• Molecular Weight: 837.98 g/mol
• Exact Mass: 837.27
• IUPAC Name: (1S,4R,7Z,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: Cn1ccc(C(=O)NC2CCCCC/C=C\C3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5nc4-c4nc5ccccc5s4)CN3C2=O)n1
• InChI: InChI=1S/C41H43N9O7S2/c1-49-20-19-30(47-49)35(51)43-31-15-6-4-2-3-5-11-24-22-41(24,40(54)48-59(55,56)26-17-18-26)46-36(52)32-21-25(23-50(32)39(31)53)57-37-34(42-27-12-7-8-13-28(27)44-37)38-45-29-14-9-10-16-33(29)58-38/h5,7-14,16,19-20,24-26,31-32H,2-4,6,15,17-18,21-23H2,1H3,(H,43,51)(H,46,52)(H,48,54)/b11-5-/t24?,25-,31?,32+,41-/m1/s1
• InChIKey: RGMPCNJFEYFANZ-MNFCCGBPSA-N
• XLogP: 3.79
• TPSA: 207.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.98
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,7Z,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 67984139) is (1S,4R,7Z,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,7Z,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,7Z,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cn1ccc(C(=O)NC2CCCCC/C=C\C3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5nc4-c4nc5ccccc5s4)CN3C2=O)n1.

What is the InChIKey of (1S,4R,7Z,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is RGMPCNJFEYFANZ-MNFCCGBPSA-N. The full InChI is InChI=1S/C41H43N9O7S2/c1-49-20-19-30(47-49)35(51)43-31-15-6-4-2-3-5-11-24-22-41(24,40(54)48-59(55,56)26-17-18-26)46-36(52)32-21-25(23-50(32)39(31)53)57-37-34(42-27-12-7-8-13-28(27)44-37)38-45-29-14-9-10-16-33(29)58-38/h5,7-14,16,19-20,24-26,31-32H,2-4,6,15,17-18,21-23H2,1H3,(H,43,51)(H,46,52)(H,48,54)/b11-5-/t24?,25-,31?,32+,41-/m1/s1.

What are the key properties of (1S,4R,7Z,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,7Z,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 837.98 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 67984139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).