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

C37H48FN5O8S — CID 46213926

IUPAC[(1S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESO=C1NC2(C(=O)NS(=O)(=O)C3CC3)CC2/C=C\CCCCC[C@H](CC(=O)N2CCCCC2)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12
InChIInChI=1S/C37H48FN5O8S/c38-30-13-9-11-25-21-42(23-29(25)30)36(48)51-27-19-31-33(45)39-37(35(47)40-52(49,50)28-14-15-28)20-26(37)12-6-3-1-2-5-10-24(34(46)43(31)22-27)18-32(44)41-16-7-4-8-17-41/h6,9,11-13,24,26-28,31H,1-5,7-8,10,14-23H2,(H,39,45)(H,40,47)/b12-6-/t24-,26?,27-,31+,37?/m1/s1
InChIKeyPUSCKVYIKPVCPA-OXSKGRIASA-N
MW741.88 g/mol
LogP3.27
Rot. Bonds6

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

[(1S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 46213926) has the molecular formula C37H48FN5O8S and a molecular weight of 741.88 g/mol. Its IUPAC name is [(1S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-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,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID46213926
Molecular FormulaC37H48FN5O8S
Molecular Weight741.88 g/mol
Exact Mass741.32
IUPAC Name[(1S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESO=C1NC2(C(=O)NS(=O)(=O)C3CC3)CC2/C=C\CCCCC[C@H](CC(=O)N2CCCCC2)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12
InChIInChI=1S/C37H48FN5O8S/c38-30-13-9-11-25-21-42(23-29(25)30)36(48)51-27-19-31-33(45)39-37(35(47)40-52(49,50)28-14-15-28)20-26(37)12-6-3-1-2-5-10-24(34(46)43(31)22-27)18-32(44)41-16-7-4-8-17-41/h6,9,11-13,24,26-28,31H,1-5,7-8,10,14-23H2,(H,39,45)(H,40,47)/b12-6-/t24-,26?,27-,31+,37?/m1/s1
InChIKeyPUSCKVYIKPVCPA-OXSKGRIASA-N
XLogP3.27
TPSA162.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.88
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-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,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 46213926) is [(1S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-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,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-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,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is O=C1NC2(C(=O)NS(=O)(=O)C3CC3)CC2/C=C\CCCCC[C@H](CC(=O)N2CCCCC2)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12.
What is the InChIKey of [(1S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is PUSCKVYIKPVCPA-OXSKGRIASA-N. The full InChI is InChI=1S/C37H48FN5O8S/c38-30-13-9-11-25-21-42(23-29(25)30)36(48)51-27-19-31-33(45)39-37(35(47)40-52(49,50)28-14-15-28)20-26(37)12-6-3-1-2-5-10-24(34(46)43(31)22-27)18-32(44)41-16-7-4-8-17-41/h6,9,11-13,24,26-28,31H,1-5,7-8,10,14-23H2,(H,39,45)(H,40,47)/b12-6-/t24-,26?,27-,31+,37?/m1/s1.
What are the key properties of [(1S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(1S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-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 741.88 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-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 46213926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).