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

C37H43FN2O6 — CID 58213004

IUPACethyl (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-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](Cc3ccccc3)CCCCC/C=C\[C@H]1C2
InChIInChI=1S/C37H43FN2O6/c1-2-45-35(43)37-20-28(37)16-10-5-3-4-9-14-26(18-25-12-7-6-8-13-25)34(42)40-23-29(19-32(40)33(41)21-37)46-36(44)39-22-27-15-11-17-31(38)30(27)24-39/h6-8,10-13,15-17,26,28-29,32H,2-5,9,14,18-24H2,1H3/b16-10-/t26-,28+,29-,32+,37-/m1/s1
InChIKeyBXQYNZYWEKHEHI-OPHBILBCSA-N
MW630.76 g/mol
LogP6.16
Rot. Bonds5

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

ethyl (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 58213004) has the molecular formula C37H43FN2O6 and a molecular weight of 630.76 g/mol. Its IUPAC name is ethyl (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-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)-14-benzyl-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID58213004
Molecular FormulaC37H43FN2O6
Molecular Weight630.76 g/mol
Exact Mass630.31
IUPAC Nameethyl (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-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](Cc3ccccc3)CCCCC/C=C\[C@H]1C2
InChIInChI=1S/C37H43FN2O6/c1-2-45-35(43)37-20-28(37)16-10-5-3-4-9-14-26(18-25-12-7-6-8-13-25)34(42)40-23-29(19-32(40)33(41)21-37)46-36(44)39-22-27-15-11-17-31(38)30(27)24-39/h6-8,10-13,15-17,26,28-29,32H,2-5,9,14,18-24H2,1H3/b16-10-/t26-,28+,29-,32+,37-/m1/s1
InChIKeyBXQYNZYWEKHEHI-OPHBILBCSA-N
XLogP6.16
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 56.16
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)-14-benzyl-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate with MolForge

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Related Compounds

[(2S,3R)-2-but-3-enyl-5-methoxycarbonyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 57776773
methyl (1R,3S,6S,8E,11aS)-1-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-a]azonine-3-carboxylate
CID 57776784
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
[(1S,4R,6R,7Z,14S,18R)-14-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 58176506
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
[(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
[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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 58176616
(1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58176622
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-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)-14-benzyl-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 58213004) is ethyl (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-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)-14-benzyl-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-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)-14-benzyl-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-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](Cc3ccccc3)CCCCC/C=C\[C@H]1C2.
What is the InChIKey of ethyl (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is BXQYNZYWEKHEHI-OPHBILBCSA-N. The full InChI is InChI=1S/C37H43FN2O6/c1-2-45-35(43)37-20-28(37)16-10-5-3-4-9-14-26(18-25-12-7-6-8-13-25)34(42)40-23-29(19-32(40)33(41)21-37)46-36(44)39-22-27-15-11-17-31(38)30(27)24-39/h6-8,10-13,15-17,26,28-29,32H,2-5,9,14,18-24H2,1H3/b16-10-/t26-,28+,29-,32+,37-/m1/s1.
What are the key properties of ethyl (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
ethyl (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 630.76 g/mol, XLogP of 6.16, 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)-14-benzyl-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 58213004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).