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

C25H31FN2O5 — CID 58176591

IUPAC(1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESO=C1C[C@]2(C(=O)O)C[C@H]2/C=C\CCCCC[C@H](Nc2cccc(F)c2)C(=O)N2C[C@H](O)C[C@@H]12
InChIInChI=1S/C25H31FN2O5/c26-17-8-6-9-18(11-17)27-20-10-5-3-1-2-4-7-16-13-25(16,24(32)33)14-22(30)21-12-19(29)15-28(21)23(20)31/h4,6-9,11,16,19-21,27,29H,1-3,5,10,12-15H2,(H,32,33)/b7-4-/t16-,19-,20+,21+,25-/m1/s1
InChIKeyIACMXQYIJBJJCU-NULVUIFDSA-N
MW458.53 g/mol
LogP3.14
Rot. Bonds3

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

(1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 58176591) has the molecular formula C25H31FN2O5 and a molecular weight of 458.53 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-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,14S,18R)-14-(3-fluoroanilino)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID58176591
Molecular FormulaC25H31FN2O5
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name(1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESO=C1C[C@]2(C(=O)O)C[C@H]2/C=C\CCCCC[C@H](Nc2cccc(F)c2)C(=O)N2C[C@H](O)C[C@@H]12
InChIInChI=1S/C25H31FN2O5/c26-17-8-6-9-18(11-17)27-20-10-5-3-1-2-4-7-16-13-25(16,24(32)33)14-22(30)21-12-19(29)15-28(21)23(20)31/h4,6-9,11,16,19-21,27,29H,1-3,5,10,12-15H2,(H,32,33)/b7-4-/t16-,19-,20+,21+,25-/m1/s1
InChIKeyIACMXQYIJBJJCU-NULVUIFDSA-N
XLogP3.14
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-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 58177126
(1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 123470512
14-anilino-N-(dimethylsulfamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 77495762
(1S,4R,6S,7Z,14S,18R)-14-(3-fluoro-5-methylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-thiazol-2-yl)oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123894450
(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 162256865
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 123773856
(1S,4R,6R,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-(4-methylanilino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58176578
(1S,4R,6S,7Z,14S,18R)-18-[(6-bromo-3a,7a-dihydro-1,3-benzothiazol-2-yl)oxy]-14-(3-fluoroanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67569535
(3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide
CID 56854009
(1S,4R,6R,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58176986
(1S,4R,6R,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58212990
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluorophenanthridin-6-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 159766552

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-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,14S,18R)-14-(3-fluoroanilino)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 58176591) is (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-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,14S,18R)-14-(3-fluoroanilino)-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,14S,18R)-14-(3-fluoroanilino)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is O=C1C[C@]2(C(=O)O)C[C@H]2/C=C\CCCCC[C@H](Nc2cccc(F)c2)C(=O)N2C[C@H](O)C[C@@H]12.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is IACMXQYIJBJJCU-NULVUIFDSA-N. The full InChI is InChI=1S/C25H31FN2O5/c26-17-8-6-9-18(11-17)27-20-10-5-3-1-2-4-7-16-13-25(16,24(32)33)14-22(30)21-12-19(29)15-28(21)23(20)31/h4,6-9,11,16,19-21,27,29H,1-3,5,10,12-15H2,(H,32,33)/b7-4-/t16-,19-,20+,21+,25-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 458.53 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 58176591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).