(1S,4R,6S,14S,18R)-N-benzylsulfonyl-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

C48H53FN6O7S2 — CID 91457730

About (1S,4R,6S,14S,18R)-N-benzylsulfonyl-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-benzylsulfonyl-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 91457730) has the molecular formula C48H53FN6O7S2 and a molecular weight of 909.12 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-N-benzylsulfonyl-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-benzylsulfonyl-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: 91457730
• Molecular Formula: C48H53FN6O7S2
• Molecular Weight: 909.12 g/mol
• Exact Mass: 908.34
• IUPAC Name: (1S,4R,6S,14S,18R)-N-benzylsulfonyl-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)Cc6ccccc6)C[C@H]5C=CCCCCC[C@H](Nc5ccc(F)cc5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C48H53FN6O7S2/c1-29(2)39-27-63-45(52-39)38-24-42(36-21-22-41(61-4)30(3)43(36)51-38)62-35-23-40-44(56)53-48(47(58)54-64(59,60)28-31-13-9-8-10-14-31)25-32(48)15-11-6-5-7-12-16-37(46(57)55(40)26-35)50-34-19-17-33(49)18-20-34/h8-11,13-15,17-22,24,27,29,32,35,37,40,50H,5-7,12,16,23,25-26,28H2,1-4H3,(H,53,56)(H,54,58)/t32-,35-,37+,40+,48-/m1/s1
• InChIKey: DOUGGXWYTAOMEM-JAUDFOIJSA-N
• XLogP: 7.81
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.12
LogP ≤ 5	7.81
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-benzylsulfonyl-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-benzylsulfonyl-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 91457730) is (1S,4R,6S,14S,18R)-N-benzylsulfonyl-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-benzylsulfonyl-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-benzylsulfonyl-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)Cc6ccccc6)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-benzylsulfonyl-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 DOUGGXWYTAOMEM-JAUDFOIJSA-N. The full InChI is InChI=1S/C48H53FN6O7S2/c1-29(2)39-27-63-45(52-39)38-24-42(36-21-22-41(61-4)30(3)43(36)51-38)62-35-23-40-44(56)53-48(47(58)54-64(59,60)28-31-13-9-8-10-14-31)25-32(48)15-11-6-5-7-12-16-37(46(57)55(40)26-35)50-34-19-17-33(49)18-20-34/h8-11,13-15,17-22,24,27,29,32,35,37,40,50H,5-7,12,16,23,25-26,28H2,1-4H3,(H,53,56)(H,54,58)/t32-,35-,37+,40+,48-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-N-benzylsulfonyl-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-benzylsulfonyl-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 909.12 g/mol, XLogP of 7.81, 11 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-benzylsulfonyl-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 91457730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).