(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C27H34FNO5 — CID 58177188

IUPAC(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCc1cc(F)cc(C[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)O)CC(=O)[C@@H]3C[C@@H](O)CN3C2=O)c1
InChIInChI=1S/C27H34FNO5/c1-17-9-18(12-21(28)10-17)11-19-7-5-3-2-4-6-8-20-14-27(20,26(33)34)15-24(31)23-13-22(30)16-29(23)25(19)32/h6,8-10,12,19-20,22-23,30H,2-5,7,11,13-16H2,1H3,(H,33,34)/b8-6-/t19-,20-,22-,23+,27-/m1/s1
InChIKeyOQULFZLLEQWVQL-WFISFCAZSA-N
MW471.57 g/mol
LogP3.83
Rot. Bonds3

About (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 58177188) has the molecular formula C27H34FNO5 and a molecular weight of 471.57 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID58177188
Molecular FormulaC27H34FNO5
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCc1cc(F)cc(C[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)O)CC(=O)[C@@H]3C[C@@H](O)CN3C2=O)c1
InChIInChI=1S/C27H34FNO5/c1-17-9-18(12-21(28)10-17)11-19-7-5-3-2-4-6-8-20-14-27(20,26(33)34)15-24(31)23-13-22(30)16-29(23)25(19)32/h6,8-10,12,19-20,22-23,30H,2-5,7,11,13-16H2,1H3,(H,33,34)/b8-6-/t19-,20-,22-,23+,27-/m1/s1
InChIKeyOQULFZLLEQWVQL-WFISFCAZSA-N
XLogP3.83
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-carboxylic acid
CID 58176786
trans-(1R,2S)-1-[2-[(2S,4R)-1-[3-(3-fluoro-5-methylphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
CID 58176793
trans-(1R,2S)-1-[2-[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-propanoylpyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
CID 58176947
(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
ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate
CID 140857410
2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 140857451
ethyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate
CID 156529197
(2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-2-ethyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 156529198
(2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid
CID 158176440
1-[1-(4-Fluorophenyl)cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43171353
1-[3-(4-Fluorophenyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43357038
methyl (2S,4R)-1-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-4-hydroxypyrrolidine-2-carboxylate
CID 50981262

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 58177188) is (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-hydroxy-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,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is Cc1cc(F)cc(C[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)O)CC(=O)[C@@H]3C[C@@H](O)CN3C2=O)c1.
What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is OQULFZLLEQWVQL-WFISFCAZSA-N. The full InChI is InChI=1S/C27H34FNO5/c1-17-9-18(12-21(28)10-17)11-19-7-5-3-2-4-6-8-20-14-27(20,26(33)34)15-24(31)23-13-22(30)16-29(23)25(19)32/h6,8-10,12,19-20,22-23,30H,2-5,7,11,13-16H2,1H3,(H,33,34)/b8-6-/t19-,20-,22-,23+,27-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 471.57 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 58177188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).