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

C33H43FN4O7S — CID 148958557

IUPAC[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(dimethylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCN(C)[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C33H43FN4O7S/c1-36(2)27-12-7-5-3-4-6-10-22-16-33(22,31(41)35-46(43,44)24-13-14-24)17-29(39)28-15-23(19-38(28)30(27)40)45-32(42)37-18-21-9-8-11-26(34)25(21)20-37/h6,8-11,22-24,27-28H,3-5,7,12-20H2,1-2H3,(H,35,41)/b10-6-/t22-,23-,27+,28+,33-/m1/s1
InChIKeyPRIVZYJXLDZQCT-SZMFLQFLSA-N
MW658.79 g/mol
LogP3.27
Rot. Bonds5

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

[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(dimethylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 148958557) has the molecular formula C33H43FN4O7S and a molecular weight of 658.79 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(dimethylamino)-2,15-dioxo-16-azatricyclo[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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(dimethylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID148958557
Molecular FormulaC33H43FN4O7S
Molecular Weight658.79 g/mol
Exact Mass658.28
IUPAC Name[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(dimethylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCN(C)[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C33H43FN4O7S/c1-36(2)27-12-7-5-3-4-6-10-22-16-33(22,31(41)35-46(43,44)24-13-14-24)17-29(39)28-15-23(19-38(28)30(27)40)45-32(42)37-18-21-9-8-11-26(34)25(21)20-37/h6,8-11,22-24,27-28H,3-5,7,12-20H2,1-2H3,(H,35,41)/b10-6-/t22-,23-,27+,28+,33-/m1/s1
InChIKeyPRIVZYJXLDZQCT-SZMFLQFLSA-N
XLogP3.27
TPSA133.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.79
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[2-[2-(trifluoromethyl)phenyl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 147145470
sodium;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;cyclopropylsulfonyl-[(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]azanide
CID 159004766
[(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methanol
CID 123734483
[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;[methyl(sulfamoyl)amino]methane
CID 160774592
[(1S,4R,6R,7Z,14R,18R)-14-[(3-methoxyphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 58176702
[(1S,4R,6S,7Z,14S,18R)-14-(4-fluoro-3-methylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 123407055
[(1S,4R,6R,7Z,14R,18R)-14-[(3-carbamoylphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 58177084
[(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
[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 173464942
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbothioylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 91466827
[(1S,4R,6S,14S,18R)-14-(cyclobutylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 91572563
[(1S,4R,6R,7Z,14S,18R)-14-(cyclopropylmethylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59554437

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(dimethylamino)-2,15-dioxo-16-azatricyclo[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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(dimethylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 148958557) is [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(dimethylamino)-2,15-dioxo-16-azatricyclo[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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(dimethylamino)-2,15-dioxo-16-azatricyclo[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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(dimethylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CN(C)[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.
What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(dimethylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is PRIVZYJXLDZQCT-SZMFLQFLSA-N. The full InChI is InChI=1S/C33H43FN4O7S/c1-36(2)27-12-7-5-3-4-6-10-22-16-33(22,31(41)35-46(43,44)24-13-14-24)17-29(39)28-15-23(19-38(28)30(27)40)45-32(42)37-18-21-9-8-11-26(34)25(21)20-37/h6,8-11,22-24,27-28H,3-5,7,12-20H2,1-2H3,(H,35,41)/b10-6-/t22-,23-,27+,28+,33-/m1/s1.
What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(dimethylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(dimethylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 658.79 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(dimethylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 148958557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).