4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid

C29H28Cl2FNO5 — CID 130388860

IUPAC4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid
SMILESC[C@H]1C[C@@H]2C[C@@H](OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C[C@H]1[C@]2(O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C29H28Cl2FNO5/c1-14-9-17-11-18(12-21(14)29(17,36)20-8-7-16(28(34)35)10-24(20)32)37-13-19-26(33-38-27(19)15-5-6-15)25-22(30)3-2-4-23(25)31/h2-4,7-8,10,14-15,17-18,21,36H,5-6,9,11-13H2,1H3,(H,34,35)/t14-,17+,18+,21+,29+/m0/s1
InChIKeyFZFMAQXKARXUJM-PIFFQOLYSA-N
MW560.45 g/mol
LogP7.20
Rot. Bonds7

About 4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid

4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid (PubChem CID 130388860) has the molecular formula C29H28Cl2FNO5 and a molecular weight of 560.45 g/mol. Its IUPAC name is 4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid
PubChem CID130388860
Molecular FormulaC29H28Cl2FNO5
Molecular Weight560.45 g/mol
Exact Mass559.13
IUPAC Name4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid
SMILESC[C@H]1C[C@@H]2C[C@@H](OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C[C@H]1[C@]2(O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C29H28Cl2FNO5/c1-14-9-17-11-18(12-21(14)29(17,36)20-8-7-16(28(34)35)10-24(20)32)37-13-19-26(33-38-27(19)15-5-6-15)25-22(30)3-2-4-23(25)31/h2-4,7-8,10,14-15,17-18,21,36H,5-6,9,11-13H2,1H3,(H,34,35)/t14-,17+,18+,21+,29+/m0/s1
InChIKeyFZFMAQXKARXUJM-PIFFQOLYSA-N
XLogP7.20
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.45
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid
CID 130388695
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid
CID 140726431
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol
CID 155297996
4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid
CID 171357167
2-[(1R,3S,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-1,3-benzothiazole-6-carbonitrile
CID 130388812
3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid
CID 151225404
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 155297907
2-[(1R,4S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxy-2,2-dimethylcyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 121410759
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole
CID 155297915
2-[3-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 140726425
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
CID 121411016
3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]phenyl]-2,2-dimethylpropanenitrile
CID 140726472

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid (CID 130388860) is 4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid is C[C@H]1C[C@@H]2C[C@@H](OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C[C@H]1[C@]2(O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid?
The InChIKey is FZFMAQXKARXUJM-PIFFQOLYSA-N. The full InChI is InChI=1S/C29H28Cl2FNO5/c1-14-9-17-11-18(12-21(14)29(17,36)20-8-7-16(28(34)35)10-24(20)32)37-13-19-26(33-38-27(19)15-5-6-15)25-22(30)3-2-4-23(25)31/h2-4,7-8,10,14-15,17-18,21,36H,5-6,9,11-13H2,1H3,(H,34,35)/t14-,17+,18+,21+,29+/m0/s1.
What are the key properties of 4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid?
4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid has a molecular weight of 560.45 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid is sourced from PubChem (CID 130388860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).