methyl 4-[[(1R)-2-[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-isoquinoline-1-carbonyl]amino]benzoate

C35H35ClFN5O6 — CID 121348896

IUPACmethyl 4-[[(1R)-2-[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-isoquinoline-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2c3cccc(N4CCN(C5COC5)CC4)c3CCN2C(=O)C2CC(c3cccc(Cl)c3F)=NO2)cc1
InChIInChI=1S/C35H35ClFN5O6/c1-46-35(45)21-8-10-22(11-9-21)38-33(43)32-25-4-3-7-29(41-16-14-40(15-17-41)23-19-47-20-23)24(25)12-13-42(32)34(44)30-18-28(39-48-30)26-5-2-6-27(36)31(26)37/h2-11,23,30,32H,12-20H2,1H3,(H,38,43)/t30?,32-/m1/s1
InChIKeyWYNQUZLUOKMEBB-BDJZEIKTSA-N
MW676.15 g/mol
LogP4.04
Rot. Bonds7

About methyl 4-[[(1R)-2-[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-isoquinoline-1-carbonyl]amino]benzoate

methyl 4-[[(1R)-2-[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-isoquinoline-1-carbonyl]amino]benzoate (PubChem CID 121348896) has the molecular formula C35H35ClFN5O6 and a molecular weight of 676.15 g/mol. Its IUPAC name is methyl 4-[[(1R)-2-[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-isoquinoline-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-2-[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-isoquinoline-1-carbonyl]amino]benzoate
PubChem CID121348896
Molecular FormulaC35H35ClFN5O6
Molecular Weight676.15 g/mol
Exact Mass675.23
IUPAC Namemethyl 4-[[(1R)-2-[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-isoquinoline-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2c3cccc(N4CCN(C5COC5)CC4)c3CCN2C(=O)C2CC(c3cccc(Cl)c3F)=NO2)cc1
InChIInChI=1S/C35H35ClFN5O6/c1-46-35(45)21-8-10-22(11-9-21)38-33(43)32-25-4-3-7-29(41-16-14-40(15-17-41)23-19-47-20-23)24(25)12-13-42(32)34(44)30-18-28(39-48-30)26-5-2-6-27(36)31(26)37/h2-11,23,30,32H,12-20H2,1H3,(H,38,43)/t30?,32-/m1/s1
InChIKeyWYNQUZLUOKMEBB-BDJZEIKTSA-N
XLogP4.04
TPSA113.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.15
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[(1R)-2-[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-isoquinoline-1-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-piperidin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 121360773
4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 121348794
4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 121348795
4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 121360914
tert-butyl 4-[[(1S)-2-[(5S)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
CID 140717895
4-[[2-[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-isoquinoline-1-carbonyl]amino]benzoic acid
CID 144729302
tert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
CID 140807007
(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 121348835
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
4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 121348830
4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 121348945
4-[[(1S)-5-[1-(4-amino-4-carboxybutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 139533591

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-2-[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-isoquinoline-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(1R)-2-[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-isoquinoline-1-carbonyl]amino]benzoate (CID 121348896) is methyl 4-[[(1R)-2-[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-isoquinoline-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-2-[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-isoquinoline-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(1R)-2-[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-isoquinoline-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H]2c3cccc(N4CCN(C5COC5)CC4)c3CCN2C(=O)C2CC(c3cccc(Cl)c3F)=NO2)cc1.
What is the InChIKey of methyl 4-[[(1R)-2-[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-isoquinoline-1-carbonyl]amino]benzoate?
The InChIKey is WYNQUZLUOKMEBB-BDJZEIKTSA-N. The full InChI is InChI=1S/C35H35ClFN5O6/c1-46-35(45)21-8-10-22(11-9-21)38-33(43)32-25-4-3-7-29(41-16-14-40(15-17-41)23-19-47-20-23)24(25)12-13-42(32)34(44)30-18-28(39-48-30)26-5-2-6-27(36)31(26)37/h2-11,23,30,32H,12-20H2,1H3,(H,38,43)/t30?,32-/m1/s1.
What are the key properties of methyl 4-[[(1R)-2-[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-isoquinoline-1-carbonyl]amino]benzoate?
methyl 4-[[(1R)-2-[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-isoquinoline-1-carbonyl]amino]benzoate has a molecular weight of 676.15 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-2-[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-isoquinoline-1-carbonyl]amino]benzoate is sourced from PubChem (CID 121348896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).