(1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C33H38F2N4O8S — CID 122626431

About (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 122626431) has the molecular formula C33H38F2N4O8S and a molecular weight of 688.75 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 122626431
• Molecular Formula: C33H38F2N4O8S
• Molecular Weight: 688.75 g/mol
• Exact Mass: 688.24
• IUPAC Name: (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)OC(F)(F)O5)CN2C(=O)C[C@H](C)C1
• InChI: InChI=1S/C33H38F2N4O8S/c1-18-5-3-4-6-20-16-32(20,31(42)38-48(43,44)22-7-8-22)37-29(41)25-15-21(17-39(25)27(40)14-19(2)13-18)45-30-24-9-10-26-28(23(24)11-12-36-30)47-33(34,35)46-26/h4,6,9-12,18-22,25H,3,5,7-8,13-17H2,1-2H3,(H,37,41)(H,38,42)/b6-4-/t18-,19+,20+,21+,25-,32+/m0/s1
• InChIKey: MRKWRZIFVHVYCT-OBFJEDMQSA-N
• XLogP: 3.79
• TPSA: 153.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.75
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 122626431) is (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-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,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)OC(F)(F)O5)CN2C(=O)C[C@H](C)C1.

What is the InChIKey of (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is MRKWRZIFVHVYCT-OBFJEDMQSA-N. The full InChI is InChI=1S/C33H38F2N4O8S/c1-18-5-3-4-6-20-16-32(20,31(42)38-48(43,44)22-7-8-22)37-29(41)25-15-21(17-39(25)27(40)14-19(2)13-18)45-30-24-9-10-26-28(23(24)11-12-36-30)47-33(34,35)46-26/h4,6,9-12,18-22,25H,3,5,7-8,13-17H2,1-2H3,(H,37,41)(H,38,42)/b6-4-/t18-,19+,20+,21+,25-,32+/m0/s1.

What are the key properties of (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 688.75 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 122626431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).