4-[[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-ethoxymethyl]amino]benzoic acid

C36H39ClFN5O6 — CID 163445631

IUPAC4-[[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-ethoxymethyl]amino]benzoic acid
SMILESCCOC(Nc1ccc(C(=O)O)cc1)[C@H]1c2cccc(N3CCN(C4COC4)CC3)c2CCN1C(=O)[C@H]1CC(c2cccc(Cl)c2F)=NO1
InChIInChI=1S/C36H39ClFN5O6/c1-2-48-34(39-23-11-9-22(10-12-23)36(45)46)33-26-5-4-8-30(42-17-15-41(16-18-42)24-20-47-21-24)25(26)13-14-43(33)35(44)31-19-29(40-49-31)27-6-3-7-28(37)32(27)38/h3-12,24,31,33-34,39H,2,13-21H2,1H3,(H,45,46)/t31-,33-,34?/m1/s1
InChIKeyBCGQSHXJRMEOAE-FIDRQUTQSA-N
MW692.19 g/mol
LogP4.79
Rot. Bonds10

About 4-[[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-ethoxymethyl]amino]benzoic acid

4-[[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-ethoxymethyl]amino]benzoic acid (PubChem CID 163445631) has the molecular formula C36H39ClFN5O6 and a molecular weight of 692.19 g/mol. Its IUPAC name is 4-[[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-ethoxymethyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-ethoxymethyl]amino]benzoic acid
PubChem CID163445631
Molecular FormulaC36H39ClFN5O6
Molecular Weight692.19 g/mol
Exact Mass691.26
IUPAC Name4-[[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-ethoxymethyl]amino]benzoic acid
SMILESCCOC(Nc1ccc(C(=O)O)cc1)[C@H]1c2cccc(N3CCN(C4COC4)CC3)c2CCN1C(=O)[C@H]1CC(c2cccc(Cl)c2F)=NO1
InChIInChI=1S/C36H39ClFN5O6/c1-2-48-34(39-23-11-9-22(10-12-23)36(45)46)33-26-5-4-8-30(42-17-15-41(16-18-42)24-20-47-21-24)25(26)13-14-43(33)35(44)31-19-29(40-49-31)27-6-3-7-28(37)32(27)38/h3-12,24,31,33-34,39H,2,13-21H2,1H3,(H,45,46)/t31-,33-,34?/m1/s1
InChIKeyBCGQSHXJRMEOAE-FIDRQUTQSA-N
XLogP4.79
TPSA116.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.19
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-ethoxymethyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-ethoxymethyl]amino]benzoic acid?
The IUPAC name of 4-[[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-ethoxymethyl]amino]benzoic acid (CID 163445631) is 4-[[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-ethoxymethyl]amino]benzoic acid.
What is the SMILES notation for 4-[[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-ethoxymethyl]amino]benzoic acid?
The canonical SMILES for 4-[[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-ethoxymethyl]amino]benzoic acid is CCOC(Nc1ccc(C(=O)O)cc1)[C@H]1c2cccc(N3CCN(C4COC4)CC3)c2CCN1C(=O)[C@H]1CC(c2cccc(Cl)c2F)=NO1.
What is the InChIKey of 4-[[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-ethoxymethyl]amino]benzoic acid?
The InChIKey is BCGQSHXJRMEOAE-FIDRQUTQSA-N. The full InChI is InChI=1S/C36H39ClFN5O6/c1-2-48-34(39-23-11-9-22(10-12-23)36(45)46)33-26-5-4-8-30(42-17-15-41(16-18-42)24-20-47-21-24)25(26)13-14-43(33)35(44)31-19-29(40-49-31)27-6-3-7-28(37)32(27)38/h3-12,24,31,33-34,39H,2,13-21H2,1H3,(H,45,46)/t31-,33-,34?/m1/s1.
What are the key properties of 4-[[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-ethoxymethyl]amino]benzoic acid?
4-[[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-ethoxymethyl]amino]benzoic acid has a molecular weight of 692.19 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-ethoxymethyl]amino]benzoic acid is sourced from PubChem (CID 163445631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).