4-[2-[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

C33H30ClFN4O6 — CID 147300669

IUPAC4-[2-[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
SMILESCN1CCN(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1=O
InChIInChI=1S/C33H30ClFN4O6/c1-37-14-15-38(18-29(37)41)26-7-3-4-22-21(26)12-13-39(31(22)27(40)16-19-8-10-20(11-9-19)33(43)44)32(42)28-17-25(36-45-28)23-5-2-6-24(34)30(23)35/h2-11,28,31H,12-18H2,1H3,(H,43,44)
InChIKeyCWADPOVTHVUAAB-UHFFFAOYSA-N
MW633.08 g/mol
LogP3.89
Rot. Bonds7

About 4-[2-[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 147300669) has the molecular formula C33H30ClFN4O6 and a molecular weight of 633.08 g/mol. Its IUPAC name is 4-[2-[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
PubChem CID147300669
Molecular FormulaC33H30ClFN4O6
Molecular Weight633.08 g/mol
Exact Mass632.18
IUPAC Name4-[2-[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
SMILESCN1CCN(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1=O
InChIInChI=1S/C33H30ClFN4O6/c1-37-14-15-38(18-29(37)41)26-7-3-4-22-21(26)12-13-39(31(22)27(40)16-19-8-10-20(11-9-19)33(43)44)32(42)28-17-25(36-45-28)23-5-2-6-24(34)30(23)35/h2-11,28,31H,12-18H2,1H3,(H,43,44)
InChIKeyCWADPOVTHVUAAB-UHFFFAOYSA-N
XLogP3.89
TPSA119.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.08
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid with MolForge

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Related Compounds

US9738655, Example 205
CID 121348800
US11541049, Example 1
CID 139533592
US11541049, Example 2
CID 139550660
US11541049, Example 3
CID 139550661
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 147300669) is 4-[2-[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methyl-3-oxopiperazin-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-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is CN1CCN(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1=O.
What is the InChIKey of 4-[2-[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The InChIKey is CWADPOVTHVUAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN4O6/c1-37-14-15-38(18-29(37)41)26-7-3-4-22-21(26)12-13-39(31(22)27(40)16-19-8-10-20(11-9-19)33(43)44)32(42)28-17-25(36-45-28)23-5-2-6-24(34)30(23)35/h2-11,28,31H,12-18H2,1H3,(H,43,44).
What are the key properties of 4-[2-[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
4-[2-[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 633.08 g/mol, XLogP of 3.89, 7 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-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 147300669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).