4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C32H30ClFN4O6 — CID 121348938

IUPAC4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H]2c3cccc(N4CCC(O)CC4)c3CCN2C(=O)[C@H]2CC(c3cccc(Cl)c3F)=NO2)cc1
InChIInChI=1S/C32H30ClFN4O6/c33-24-5-1-4-23(28(24)34)25-17-27(44-36-25)31(41)38-16-13-21-22(3-2-6-26(21)37-14-11-20(39)12-15-37)29(38)30(40)35-19-9-7-18(8-10-19)32(42)43/h1-10,20,27,29,39H,11-17H2,(H,35,40)(H,42,43)/t27-,29-/m1/s1
InChIKeyYTMXOUJHZITLIA-XRKRLSELSA-N
MW621.07 g/mol
LogP4.40
Rot. Bonds6

About 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348938) has the molecular formula C32H30ClFN4O6 and a molecular weight of 621.07 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-hydroxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]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-hydroxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID121348938
Molecular FormulaC32H30ClFN4O6
Molecular Weight621.07 g/mol
Exact Mass620.18
IUPAC Name4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H]2c3cccc(N4CCC(O)CC4)c3CCN2C(=O)[C@H]2CC(c3cccc(Cl)c3F)=NO2)cc1
InChIInChI=1S/C32H30ClFN4O6/c33-24-5-1-4-23(28(24)34)25-17-27(44-36-25)31(41)38-16-13-21-22(3-2-6-26(21)37-14-11-20(39)12-15-37)29(38)30(40)35-19-9-7-18(8-10-19)32(42)43/h1-10,20,27,29,39H,11-17H2,(H,35,40)(H,42,43)/t27-,29-/m1/s1
InChIKeyYTMXOUJHZITLIA-XRKRLSELSA-N
XLogP4.40
TPSA131.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.07
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]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-hydroxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]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-hydroxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348938) is 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]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-hydroxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]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-hydroxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@H]2c3cccc(N4CCC(O)CC4)c3CCN2C(=O)[C@H]2CC(c3cccc(Cl)c3F)=NO2)cc1.
What is the InChIKey of 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is YTMXOUJHZITLIA-XRKRLSELSA-N. The full InChI is InChI=1S/C32H30ClFN4O6/c33-24-5-1-4-23(28(24)34)25-17-27(44-36-25)31(41)38-16-13-21-22(3-2-6-26(21)37-14-11-20(39)12-15-37)29(38)30(40)35-19-9-7-18(8-10-19)32(42)43/h1-10,20,27,29,39H,11-17H2,(H,35,40)(H,42,43)/t27-,29-/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-hydroxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 621.07 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-hydroxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).