(1,1-difluoro-2-methylpropan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C41H53F2N5O10S — CID 118415883

About (1,1-difluoro-2-methylpropan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

(1,1-difluoro-2-methylpropan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 118415883) has the molecular formula C41H53F2N5O10S and a molecular weight of 845.96 g/mol. Its IUPAC name is (1,1-difluoro-2-methylpropan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: (1,1-difluoro-2-methylpropan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 118415883
• Molecular Formula: C41H53F2N5O10S
• Molecular Weight: 845.96 g/mol
• Exact Mass: 845.35
• IUPAC Name: (1,1-difluoro-2-methylpropan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: CC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)OCCO5)CN2C(=O)[C@H]1N(C(=O)O)C(C)(C)C(F)F
• InChI: InChI=1S/C41H53F2N5O10S/c1-6-24-19-23(2)9-7-8-10-25-21-41(25,37(51)46-59(54,55)40(5)14-15-40)45-33(49)29-20-26(22-47(29)35(50)31(24)48(38(52)53)39(3,4)36(42)43)58-34-28-11-12-30-32(57-18-17-56-30)27(28)13-16-44-34/h8,10-13,16,23-26,29,31,36H,6-7,9,14-15,17-22H2,1-5H3,(H,45,49)(H,46,51)(H,52,53)/b10-8-/t23-,24+,25+,26+,29-,31-,41+/m0/s1
• InChIKey: DBPSECUWPICRRR-VFQIYHPFSA-N
• XLogP: 5.02
• TPSA: 193.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.96
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-2-methylpropan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of (1,1-difluoro-2-methylpropan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 118415883) is (1,1-difluoro-2-methylpropan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

What is the SMILES notation for (1,1-difluoro-2-methylpropan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for (1,1-difluoro-2-methylpropan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is CC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)OCCO5)CN2C(=O)[C@H]1N(C(=O)O)C(C)(C)C(F)F.

What is the InChIKey of (1,1-difluoro-2-methylpropan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is DBPSECUWPICRRR-VFQIYHPFSA-N. The full InChI is InChI=1S/C41H53F2N5O10S/c1-6-24-19-23(2)9-7-8-10-25-21-41(25,37(51)46-59(54,55)40(5)14-15-40)45-33(49)29-20-26(22-47(29)35(50)31(24)48(38(52)53)39(3,4)36(42)43)58-34-28-11-12-30-32(57-18-17-56-30)27(28)13-16-44-34/h8,10-13,16,23-26,29,31,36H,6-7,9,14-15,17-22H2,1-5H3,(H,45,49)(H,46,51)(H,52,53)/b10-8-/t23-,24+,25+,26+,29-,31-,41+/m0/s1.

What are the key properties of (1,1-difluoro-2-methylpropan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

(1,1-difluoro-2-methylpropan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 845.96 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-difluoro-2-methylpropan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 118415883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).