ethyl (1S,4R,6R,7Z,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C38H44F2N2O6 — CID 58176509

IUPACethyl (1S,4R,6R,7Z,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C(=O)[C@@H](Cc3cc(C)cc(F)c3)CCCCC/C=C\[C@H]1C2
InChIInChI=1S/C38H44F2N2O6/c1-3-47-36(45)38-19-28(38)12-8-6-4-5-7-10-26(16-25-14-24(2)15-29(39)17-25)35(44)42-22-30(18-33(42)34(43)20-38)48-37(46)41-21-27-11-9-13-32(40)31(27)23-41/h8-9,11-15,17,26,28,30,33H,3-7,10,16,18-23H2,1-2H3/b12-8-/t26-,28+,30-,33+,38-/m1/s1
InChIKeyRBXKEBLCYFANJX-PQGZDERTSA-N
MW662.77 g/mol
LogP6.60
Rot. Bonds5

About ethyl (1S,4R,6R,7Z,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (1S,4R,6R,7Z,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 58176509) has the molecular formula C38H44F2N2O6 and a molecular weight of 662.77 g/mol. Its IUPAC name is ethyl (1S,4R,6R,7Z,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6R,7Z,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID58176509
Molecular FormulaC38H44F2N2O6
Molecular Weight662.77 g/mol
Exact Mass662.32
IUPAC Nameethyl (1S,4R,6R,7Z,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C(=O)[C@@H](Cc3cc(C)cc(F)c3)CCCCC/C=C\[C@H]1C2
InChIInChI=1S/C38H44F2N2O6/c1-3-47-36(45)38-19-28(38)12-8-6-4-5-7-10-26(16-25-14-24(2)15-29(39)17-25)35(44)42-22-30(18-33(42)34(43)20-38)48-37(46)41-21-27-11-9-13-32(40)31(27)23-41/h8-9,11-15,17,26,28,30,33H,3-7,10,16,18-23H2,1-2H3/b12-8-/t26-,28+,30-,33+,38-/m1/s1
InChIKeyRBXKEBLCYFANJX-PQGZDERTSA-N
XLogP6.60
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.77
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,4R,6R,7Z,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate with MolForge

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Related Compounds

ethyl (1S,4R,6R,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-carboxylate
CID 58176503
[(3R,5S)-1-(2-aminoacetyl)-5-[2-[(1R,2S)-1-methoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 58176518
methyl (1S,4R,6S,7Z,14S,18R)-14-anilino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58176564
ethyl (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-(3-methylanilino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58176605
methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58176626
ethyl (1S,4R,6R,7Z,14S,18R)-14-anilino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58176628
[(1S,4R,6R,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 58176639
[(1S,4R,6R,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 58176645
ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58176652
[(1S,4R,6R,7Z,14R,18R)-14-benzyl-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 58176687
[(3R,5S)-1-(2-anilinoacetyl)-5-[2-[(1R,2S)-1-methoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 58176724
[(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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6R,7Z,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of ethyl (1S,4R,6R,7Z,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 58176509) is ethyl (1S,4R,6R,7Z,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6R,7Z,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,6R,7Z,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C(=O)[C@@H](Cc3cc(C)cc(F)c3)CCCCC/C=C\[C@H]1C2.
What is the InChIKey of ethyl (1S,4R,6R,7Z,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is RBXKEBLCYFANJX-PQGZDERTSA-N. The full InChI is InChI=1S/C38H44F2N2O6/c1-3-47-36(45)38-19-28(38)12-8-6-4-5-7-10-26(16-25-14-24(2)15-29(39)17-25)35(44)42-22-30(18-33(42)34(43)20-38)48-37(46)41-21-27-11-9-13-32(40)31(27)23-41/h8-9,11-15,17,26,28,30,33H,3-7,10,16,18-23H2,1-2H3/b12-8-/t26-,28+,30-,33+,38-/m1/s1.
What are the key properties of ethyl (1S,4R,6R,7Z,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
ethyl (1S,4R,6R,7Z,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 662.77 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6R,7Z,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 58176509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).