(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C44H51FN6O7S2 — CID 91040240

About (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 91040240) has the molecular formula C44H51FN6O7S2 and a molecular weight of 859.06 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 91040240
• Molecular Formula: C44H51FN6O7S2
• Molecular Weight: 859.06 g/mol
• Exact Mass: 858.32
• IUPAC Name: (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](Nc5ccc(F)cc5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C44H51FN6O7S2/c1-25(2)35-24-59-41(48-35)34-21-38(32-18-19-37(57-4)26(3)39(32)47-34)58-30-20-36-40(52)49-44(43(54)50-60(55,56)31-16-17-31)22-27(44)10-8-6-5-7-9-11-33(42(53)51(36)23-30)46-29-14-12-28(45)13-15-29/h8,10,12-15,18-19,21,24-25,27,30-31,33,36,46H,5-7,9,11,16-17,20,22-23H2,1-4H3,(H,49,52)(H,50,54)/t27-,30-,33+,36+,44-/m1/s1
• InChIKey: IADPNOIISZGDEU-MXSXVIRESA-N
• XLogP: 6.77
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.06
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
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,14S,18R)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 91040240) is (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

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

The canonical SMILES for (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](Nc5ccc(F)cc5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

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

The InChIKey is IADPNOIISZGDEU-MXSXVIRESA-N. The full InChI is InChI=1S/C44H51FN6O7S2/c1-25(2)35-24-59-41(48-35)34-21-38(32-18-19-37(57-4)26(3)39(32)47-34)58-30-20-36-40(52)49-44(43(54)50-60(55,56)31-16-17-31)22-27(44)10-8-6-5-7-9-11-33(42(53)51(36)23-30)46-29-14-12-28(45)13-15-29/h8,10,12-15,18-19,21,24-25,27,30-31,33,36,46H,5-7,9,11,16-17,20,22-23H2,1-4H3,(H,49,52)(H,50,54)/t27-,30-,33+,36+,44-/m1/s1.

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

(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 859.06 g/mol, XLogP of 6.77, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 91040240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).