(1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

C32H37FN4O6S — CID 143897476

IUPAC(1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
SMILESCOc1ccc2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5CCCCCCC[C@H](Nc5cccc(F)c5)C(=O)N4C3)sc2c1
InChIInChI=1S/C32H37FN4O6S/c1-42-22-12-13-24-27(16-22)44-31(35-24)43-23-15-26-28(38)36-32(30(40)41)17-19(32)8-5-3-2-4-6-11-25(29(39)37(26)18-23)34-21-10-7-9-20(33)14-21/h7,9-10,12-14,16,19,23,25-26,34H,2-6,8,11,15,17-18H2,1H3,(H,36,38)(H,40,41)/t19-,23-,25+,26+,32-/m1/s1
InChIKeyHPILFMKVILNDAW-BBLUWIJGSA-N
MW624.74 g/mol
LogP4.98
Rot. Bonds6

About (1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

(1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (PubChem CID 143897476) has the molecular formula C32H37FN4O6S and a molecular weight of 624.74 g/mol. Its IUPAC name is (1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
PubChem CID143897476
Molecular FormulaC32H37FN4O6S
Molecular Weight624.74 g/mol
Exact Mass624.24
IUPAC Name(1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
SMILESCOc1ccc2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5CCCCCCC[C@H](Nc5cccc(F)c5)C(=O)N4C3)sc2c1
InChIInChI=1S/C32H37FN4O6S/c1-42-22-12-13-24-27(16-22)44-31(35-24)43-23-15-26-28(38)36-32(30(40)41)17-19(32)8-5-3-2-4-6-11-25(29(39)37(26)18-23)34-21-10-7-9-20(33)14-21/h7,9-10,12-14,16,19,23,25-26,34H,2-6,8,11,15,17-18H2,1H3,(H,36,38)(H,40,41)/t19-,23-,25+,26+,32-/m1/s1
InChIKeyHPILFMKVILNDAW-BBLUWIJGSA-N
XLogP4.98
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.74
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The IUPAC name of (1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (CID 143897476) is (1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The canonical SMILES for (1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is COc1ccc2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5CCCCCCC[C@H](Nc5cccc(F)c5)C(=O)N4C3)sc2c1.
What is the InChIKey of (1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The InChIKey is HPILFMKVILNDAW-BBLUWIJGSA-N. The full InChI is InChI=1S/C32H37FN4O6S/c1-42-22-12-13-24-27(16-22)44-31(35-24)43-23-15-26-28(38)36-32(30(40)41)17-19(32)8-5-3-2-4-6-11-25(29(39)37(26)18-23)34-21-10-7-9-20(33)14-21/h7,9-10,12-14,16,19,23,25-26,34H,2-6,8,11,15,17-18H2,1H3,(H,36,38)(H,40,41)/t19-,23-,25+,26+,32-/m1/s1.
What are the key properties of (1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
(1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid has a molecular weight of 624.74 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is sourced from PubChem (CID 143897476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).