[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(2-methoxy-2-oxoethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C33H41FN4O9S — CID 158311466

About [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(2-methoxy-2-oxoethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(2-methoxy-2-oxoethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 158311466) has the molecular formula C33H41FN4O9S and a molecular weight of 688.77 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(2-methoxy-2-oxoethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(2-methoxy-2-oxoethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 158311466
• Molecular Formula: C33H41FN4O9S
• Molecular Weight: 688.77 g/mol
• Exact Mass: 688.26
• IUPAC Name: [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(2-methoxy-2-oxoethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: COC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C33H41FN4O9S/c1-46-28(39)14-20-8-5-3-2-4-6-10-22-16-33(22,31(42)36-48(44,45)24-12-13-24)35-29(40)27-15-23(18-38(27)30(20)41)47-32(43)37-17-21-9-7-11-26(34)25(21)19-37/h6-7,9-11,20,22-24,27H,2-5,8,12-19H2,1H3,(H,35,40)(H,36,42)/b10-6-/t20-,22-,23-,27+,33-/m1/s1
• InChIKey: NLXGQSJYDXGYML-MKQOZLFZSA-N
• XLogP: 2.43
• TPSA: 168.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.77
LogP ≤ 5	2.43
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,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(2-methoxy-2-oxoethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(2-methoxy-2-oxoethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 158311466) is [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(2-methoxy-2-oxoethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(2-methoxy-2-oxoethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(2-methoxy-2-oxoethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is COC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(2-methoxy-2-oxoethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is NLXGQSJYDXGYML-MKQOZLFZSA-N. The full InChI is InChI=1S/C33H41FN4O9S/c1-46-28(39)14-20-8-5-3-2-4-6-10-22-16-33(22,31(42)36-48(44,45)24-12-13-24)35-29(40)27-15-23(18-38(27)30(20)41)47-32(43)37-17-21-9-7-11-26(34)25(21)19-37/h6-7,9-11,20,22-24,27H,2-5,8,12-19H2,1H3,(H,35,40)(H,36,42)/b10-6-/t20-,22-,23-,27+,33-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(2-methoxy-2-oxoethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(2-methoxy-2-oxoethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 688.77 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(2-methoxy-2-oxoethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 158311466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).