4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

C34H32ClF2N3O6 — CID 147694157

IUPAC4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
SMILESCOC1CCN(c2cccc3c2CCN(C(=O)C2CC(c4c(F)ccc(Cl)c4F)=NO2)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C34H32ClF2N3O6/c1-45-21-11-14-39(15-12-21)27-4-2-3-23-22(27)13-16-40(32(23)28(41)17-19-5-7-20(8-6-19)34(43)44)33(42)29-18-26(38-46-29)30-25(36)10-9-24(35)31(30)37/h2-10,21,29,32H,11-18H2,1H3,(H,43,44)
InChIKeyGRODZOXISKHRGW-UHFFFAOYSA-N
MW652.09 g/mol
LogP5.36
Rot. Bonds8

About 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 147694157) has the molecular formula C34H32ClF2N3O6 and a molecular weight of 652.09 g/mol. Its IUPAC name is 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
PubChem CID147694157
Molecular FormulaC34H32ClF2N3O6
Molecular Weight652.09 g/mol
Exact Mass651.19
IUPAC Name4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
SMILESCOC1CCN(c2cccc3c2CCN(C(=O)C2CC(c4c(F)ccc(Cl)c4F)=NO2)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C34H32ClF2N3O6/c1-45-21-11-14-39(15-12-21)27-4-2-3-23-22(27)13-16-40(32(23)28(41)17-19-5-7-20(8-6-19)34(43)44)33(42)29-18-26(38-46-29)30-25(36)10-9-24(35)31(30)37/h2-10,21,29,32H,11-18H2,1H3,(H,43,44)
InChIKeyGRODZOXISKHRGW-UHFFFAOYSA-N
XLogP5.36
TPSA108.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.09
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic 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

US9738655, Example 205
CID 121348800
US11541049, Example 1
CID 139533592
US11541049, Example 4
CID 139550670
US11541049, Example 5
CID 139550797
US9738655, Example 228
CID 117601520
US9738655, Example 232
CID 117602131
US9738655, Example 227
CID 117602241
US9738655, Example 5
CID 117602560
US9738655, Example 234
CID 117626284
US9738655, Example 233
CID 117626342
US9738655, Example 231
CID 117626343
US9738655, Example 207
CID 121348770

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 147694157) is 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is COC1CCN(c2cccc3c2CCN(C(=O)C2CC(c4c(F)ccc(Cl)c4F)=NO2)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The InChIKey is GRODZOXISKHRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF2N3O6/c1-45-21-11-14-39(15-12-21)27-4-2-3-23-22(27)13-16-40(32(23)28(41)17-19-5-7-20(8-6-19)34(43)44)33(42)29-18-26(38-46-29)30-25(36)10-9-24(35)31(30)37/h2-10,21,29,32H,11-18H2,1H3,(H,43,44).
What are the key properties of 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 652.09 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 147694157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).