(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-15-hydroxy-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13-methyl-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C47H61F2N5O10S — CID 162566217

About (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-15-hydroxy-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13-methyl-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-15-hydroxy-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13-methyl-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 162566217) has the molecular formula C47H61F2N5O10S and a molecular weight of 926.09 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-15-hydroxy-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13-methyl-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-15-hydroxy-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13-methyl-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 162566217
• Molecular Formula: C47H61F2N5O10S
• Molecular Weight: 926.09 g/mol
• Exact Mass: 925.41
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-15-hydroxy-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13-methyl-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C(C)(F)F)C(O)N4C3)cc(-c3ccc(OC(C)C)cc3)nc2c1
• InChI: InChI=1S/C47H61F2N5O10S/c1-27(2)62-31-16-14-29(15-17-31)36-24-39(35-21-18-32(61-7)22-37(35)50-36)63-33-23-38-41(55)52-47(43(57)53-65(59,60)34-19-20-34)25-30(47)13-11-9-8-10-12-28(3)40(42(56)54(38)26-33)51-44(58)64-45(4,5)46(6,48)49/h11,13-18,21-22,24,27-28,30,33-34,38,40,42,56H,8-10,12,19-20,23,25-26H2,1-7H3,(H,51,58)(H,52,55)(H,53,57)/b13-11-/t28-,30-,33-,38+,40+,42?,47-/m1/s1
• InChIKey: BWTUGPSRERAZEI-VIIOOCRKSA-N
• XLogP: 6.62
• TPSA: 194.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.09
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-15-hydroxy-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13-methyl-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-15-hydroxy-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13-methyl-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 162566217) is (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-15-hydroxy-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13-methyl-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-15-hydroxy-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13-methyl-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-15-hydroxy-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13-methyl-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C(C)(F)F)C(O)N4C3)cc(-c3ccc(OC(C)C)cc3)nc2c1.

What is the InChIKey of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-15-hydroxy-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13-methyl-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is BWTUGPSRERAZEI-VIIOOCRKSA-N. The full InChI is InChI=1S/C47H61F2N5O10S/c1-27(2)62-31-16-14-29(15-17-31)36-24-39(35-21-18-32(61-7)22-37(35)50-36)63-33-23-38-41(55)52-47(43(57)53-65(59,60)34-19-20-34)25-30(47)13-11-9-8-10-12-28(3)40(42(56)54(38)26-33)51-44(58)64-45(4,5)46(6,48)49/h11,13-18,21-22,24,27-28,30,33-34,38,40,42,56H,8-10,12,19-20,23,25-26H2,1-7H3,(H,51,58)(H,52,55)(H,53,57)/b13-11-/t28-,30-,33-,38+,40+,42?,47-/m1/s1.

What are the key properties of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-15-hydroxy-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13-methyl-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-15-hydroxy-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13-methyl-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 926.09 g/mol, XLogP of 6.62, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-15-hydroxy-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13-methyl-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 162566217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).