(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

C29H35FN2O6 — CID 123521134

IUPAC(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
SMILESC[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C29H35FN2O6/c1-18-8-5-3-2-4-6-10-20-13-29(20,27(35)36)14-25(33)24-12-21(16-32(24)26(18)34)38-28(37)31-15-19-9-7-11-23(30)22(19)17-31/h6-7,9-11,18,20-21,24H,2-5,8,12-17H2,1H3,(H,35,36)/b10-6-/t18-,20+,21+,24-,29+/m0/s1
InChIKeyABNNKVCYBGGUFR-OOZWXPPWSA-N
MW526.61 g/mol
LogP4.45
Rot. Bonds2

About (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

(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 (PubChem CID 123521134) has the molecular formula C29H35FN2O6 and a molecular weight of 526.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123521134
Molecular FormulaC29H35FN2O6
Molecular Weight526.61 g/mol
Exact Mass526.25
IUPAC Name(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
SMILESC[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C29H35FN2O6/c1-18-8-5-3-2-4-6-10-20-13-29(20,27(35)36)14-25(33)24-12-21(16-32(24)26(18)34)38-28(37)31-15-19-9-7-11-23(30)22(19)17-31/h6-7,9-11,18,20-21,24H,2-5,8,12-17H2,1H3,(H,35,36)/b10-6-/t18-,20+,21+,24-,29+/m0/s1
InChIKeyABNNKVCYBGGUFR-OOZWXPPWSA-N
XLogP4.45
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1S,4R,6S,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 57739975
(1S,4R,7Z,14S,17S,18R)-17-butyl-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 57773795
(2S,4R)-1-(tert-Butoxycarbonyl)-4-((4-fluoroisoindoline-2-carbonyl)oxy)pyrrolidine-2-carboxylic acid
CID 57775883
[(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
methyl (1R,3S,6S,8Z,10aS)-1-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 57776795
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 57814199
1-(tert-Butyl) 2-methyl (2S,4R)-4-((4-fluoroisoindoline-2-carbonyl)oxy)pyrrolidine-1,2-dicarboxylate
CID 58001536
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 123521134) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)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)-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?
The InChIKey is ABNNKVCYBGGUFR-OOZWXPPWSA-N. The full InChI is InChI=1S/C29H35FN2O6/c1-18-8-5-3-2-4-6-10-20-13-29(20,27(35)36)14-25(33)24-12-21(16-32(24)26(18)34)38-28(37)31-15-19-9-7-11-23(30)22(19)17-31/h6-7,9-11,18,20-21,24H,2-5,8,12-17H2,1H3,(H,35,36)/b10-6-/t18-,20+,21+,24-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.61 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123521134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).