[(1S,4R,6R,7Z,14R,18R)-14-[(4-fluorophenyl)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

C39H45F2N3O7S — CID 58176728

IUPAC[(1S,4R,6R,7Z,14R,18R)-14-[(4-fluorophenyl)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
SMILESCC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](OC(=O)N5Cc6cccc(F)c6C5)CN4C(=O)[C@@H](Cc4ccc(F)cc4)CCCCC/C=C\[C@H]2C3)CC1
InChIInChI=1S/C39H45F2N3O7S/c1-38(16-17-38)52(49,50)42-36(47)39-20-28(39)10-6-4-2-3-5-8-26(18-25-12-14-29(40)15-13-25)35(46)44-23-30(19-33(44)34(45)21-39)51-37(48)43-22-27-9-7-11-32(41)31(27)24-43/h6-7,9-15,26,28,30,33H,2-5,8,16-24H2,1H3,(H,42,47)/b10-6-/t26-,28+,30-,33+,39-/m1/s1
InChIKeyVSRMOJPTSAFNAS-LIYAMCDJSA-N
MW737.87 g/mol
LogP5.73
Rot. Bonds6

About [(1S,4R,6R,7Z,14R,18R)-14-[(4-fluorophenyl)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

[(1S,4R,6R,7Z,14R,18R)-14-[(4-fluorophenyl)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 (PubChem CID 58176728) has the molecular formula C39H45F2N3O7S and a molecular weight of 737.87 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14R,18R)-14-[(4-fluorophenyl)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.

Molecular Properties

Compound Name[(1S,4R,6R,7Z,14R,18R)-14-[(4-fluorophenyl)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
PubChem CID58176728
Molecular FormulaC39H45F2N3O7S
Molecular Weight737.87 g/mol
Exact Mass737.29
IUPAC Name[(1S,4R,6R,7Z,14R,18R)-14-[(4-fluorophenyl)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
SMILESCC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](OC(=O)N5Cc6cccc(F)c6C5)CN4C(=O)[C@@H](Cc4ccc(F)cc4)CCCCC/C=C\[C@H]2C3)CC1
InChIInChI=1S/C39H45F2N3O7S/c1-38(16-17-38)52(49,50)42-36(47)39-20-28(39)10-6-4-2-3-5-8-26(18-25-12-14-29(40)15-13-25)35(46)44-23-30(19-33(44)34(45)21-39)51-37(48)43-22-27-9-7-11-32(41)31(27)24-43/h6-7,9-15,26,28,30,33H,2-5,8,16-24H2,1H3,(H,42,47)/b10-6-/t26-,28+,30-,33+,39-/m1/s1
InChIKeyVSRMOJPTSAFNAS-LIYAMCDJSA-N
XLogP5.73
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.87
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,4R,6R,7Z,14R,18R)-14-[(4-fluorophenyl)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 with MolForge

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Related Compounds

(2R,6S,13aR, 14aR,16aS)-6-(tert-butoxycarbonylamino)-14a-(cyclopropylsulfonylcarbamoyl)-5,16-dioxohexadecahydro-1H-cyclopropa(j)pyrrolo[1,2-f][1,6,9]oxadiazacyclopentadecin-2-yl 4-fluoroisoindoline-2-carboxylate
CID 68787338
[(1S,4R,6S,7Z,14S,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 68187077
[(1S,4R,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 86573568
[(1S,4R,6S,14R,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 86574210
[(3R,5S)-5-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 24809627
[(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
[(4R,6R,7Z,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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 57563934
[(4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(3,3-dimethylbutanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 57563949
[(4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[(2-phenylacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 57564108
[(1S,4R,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-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 57564144
[(1S,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[1-(2-methylpropyl)cyclopropyl]sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 57739867
[(1S,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(1-prop-2-enylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 57739871

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,7Z,14R,18R)-14-[(4-fluorophenyl)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?
The IUPAC name of [(1S,4R,6R,7Z,14R,18R)-14-[(4-fluorophenyl)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 58176728) is [(1S,4R,6R,7Z,14R,18R)-14-[(4-fluorophenyl)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.
What is the SMILES notation for [(1S,4R,6R,7Z,14R,18R)-14-[(4-fluorophenyl)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?
The canonical SMILES for [(1S,4R,6R,7Z,14R,18R)-14-[(4-fluorophenyl)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 is CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](OC(=O)N5Cc6cccc(F)c6C5)CN4C(=O)[C@@H](Cc4ccc(F)cc4)CCCCC/C=C\[C@H]2C3)CC1.
What is the InChIKey of [(1S,4R,6R,7Z,14R,18R)-14-[(4-fluorophenyl)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?
The InChIKey is VSRMOJPTSAFNAS-LIYAMCDJSA-N. The full InChI is InChI=1S/C39H45F2N3O7S/c1-38(16-17-38)52(49,50)42-36(47)39-20-28(39)10-6-4-2-3-5-8-26(18-25-12-14-29(40)15-13-25)35(46)44-23-30(19-33(44)34(45)21-39)51-37(48)43-22-27-9-7-11-32(41)31(27)24-43/h6-7,9-15,26,28,30,33H,2-5,8,16-24H2,1H3,(H,42,47)/b10-6-/t26-,28+,30-,33+,39-/m1/s1.
What are the key properties of [(1S,4R,6R,7Z,14R,18R)-14-[(4-fluorophenyl)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?
[(1S,4R,6R,7Z,14R,18R)-14-[(4-fluorophenyl)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 has a molecular weight of 737.87 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R,7Z,14R,18R)-14-[(4-fluorophenyl)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 is sourced from PubChem (CID 58176728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).