4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

C37H36ClFN4O6 — CID 148893589

IUPAC4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)[C@@H]2c3cccc(N4CCC(N5CCCC5=O)CC4)c3CCN2C(=O)[C@H]2CC(c3cccc(Cl)c3F)=NO2)cc1
InChIInChI=1S/C37H36ClFN4O6/c38-28-6-1-5-27(34(28)39)29-21-32(49-40-29)36(46)43-19-15-25-26(35(43)31(44)20-22-9-11-23(12-10-22)37(47)48)4-2-7-30(25)41-17-13-24(14-18-41)42-16-3-8-33(42)45/h1-2,4-7,9-12,24,32,35H,3,8,13-21H2,(H,47,48)/t32-,35+/m1/s1
InChIKeyPFKNTXOQEURKFA-LDNVYYCDSA-N
MW687.17 g/mol
LogP5.20
Rot. Bonds8

About 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 148893589) has the molecular formula C37H36ClFN4O6 and a molecular weight of 687.17 g/mol. Its IUPAC name is 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
PubChem CID148893589
Molecular FormulaC37H36ClFN4O6
Molecular Weight687.17 g/mol
Exact Mass686.23
IUPAC Name4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)[C@@H]2c3cccc(N4CCC(N5CCCC5=O)CC4)c3CCN2C(=O)[C@H]2CC(c3cccc(Cl)c3F)=NO2)cc1
InChIInChI=1S/C37H36ClFN4O6/c38-28-6-1-5-27(34(28)39)29-21-32(49-40-29)36(46)43-19-15-25-26(35(43)31(44)20-22-9-11-23(12-10-22)37(47)48)4-2-7-30(25)41-17-13-24(14-18-41)42-16-3-8-33(42)45/h1-2,4-7,9-12,24,32,35H,3,8,13-21H2,(H,47,48)/t32-,35+/m1/s1
InChIKeyPFKNTXOQEURKFA-LDNVYYCDSA-N
XLogP5.20
TPSA119.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.17
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-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 227
CID 117602241
US9738655, Example 5
CID 117602560
US9738655, Example 234
CID 117626284
US9738655, Example 231
CID 117626343
US9738655, Example 207
CID 121348770

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 148893589) is 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is O=C(O)c1ccc(CC(=O)[C@@H]2c3cccc(N4CCC(N5CCCC5=O)CC4)c3CCN2C(=O)[C@H]2CC(c3cccc(Cl)c3F)=NO2)cc1.
What is the InChIKey of 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The InChIKey is PFKNTXOQEURKFA-LDNVYYCDSA-N. The full InChI is InChI=1S/C37H36ClFN4O6/c38-28-6-1-5-27(34(28)39)29-21-32(49-40-29)36(46)43-19-15-25-26(35(43)31(44)20-22-9-11-23(12-10-22)37(47)48)4-2-7-30(25)41-17-13-24(14-18-41)42-16-3-8-33(42)45/h1-2,4-7,9-12,24,32,35H,3,8,13-21H2,(H,47,48)/t32-,35+/m1/s1.
What are the key properties of 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 687.17 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 148893589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).