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

C28H23ClFN3O6 — CID 121360914

IUPAC4-[[(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
SMILESCOc1cccc2c1CCN(C(=O)[C@H]1CC(c3cccc(Cl)c3F)=NO1)[C@@H]2C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H23ClFN3O6/c1-38-22-7-3-4-18-17(22)12-13-33(25(18)26(34)31-16-10-8-15(9-11-16)28(36)37)27(35)23-14-21(32-39-23)19-5-2-6-20(29)24(19)30/h2-11,23,25H,12-14H2,1H3,(H,31,34)(H,36,37)/t23-,25+/m1/s1
InChIKeyJMRJXBGKNVHKIB-NOZRDPDXSA-N
MW551.96 g/mol
LogP4.44
Rot. Bonds6

About 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

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 (PubChem CID 121360914) has the molecular formula C28H23ClFN3O6 and a molecular weight of 551.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID121360914
Molecular FormulaC28H23ClFN3O6
Molecular Weight551.96 g/mol
Exact Mass551.13
IUPAC Name4-[[(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
SMILESCOc1cccc2c1CCN(C(=O)[C@H]1CC(c3cccc(Cl)c3F)=NO1)[C@@H]2C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H23ClFN3O6/c1-38-22-7-3-4-18-17(22)12-13-33(25(18)26(34)31-16-10-8-15(9-11-16)28(36)37)27(35)23-14-21(32-39-23)19-5-2-6-20(29)24(19)30/h2-11,23,25H,12-14H2,1H3,(H,31,34)(H,36,37)/t23-,25+/m1/s1
InChIKeyJMRJXBGKNVHKIB-NOZRDPDXSA-N
XLogP4.44
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.96
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
CID 161022780
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
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
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
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
(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-[[(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
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-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-[[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc2c1CCN(C(=O)[C@H]1CC(c3cccc(Cl)c3F)=NO1)[C@@H]2C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is JMRJXBGKNVHKIB-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H23ClFN3O6/c1-38-22-7-3-4-18-17(22)12-13-33(25(18)26(34)31-16-10-8-15(9-11-16)28(36)37)27(35)23-14-21(32-39-23)19-5-2-6-20(29)24(19)30/h2-11,23,25H,12-14H2,1H3,(H,31,34)(H,36,37)/t23-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 551.96 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121360914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).