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

C35H35ClFN5O6 — CID 121348906

IUPAC4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCN(C)C(=O)C1CCN(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C35H35ClFN5O6/c1-40(2)33(44)20-13-16-41(17-14-20)28-8-4-5-24-23(28)15-18-42(31(24)32(43)38-22-11-9-21(10-12-22)35(46)47)34(45)29-19-27(39-48-29)25-6-3-7-26(36)30(25)37/h3-12,20,29,31H,13-19H2,1-2H3,(H,38,43)(H,46,47)
InChIKeyKSKNDDJIIWDYJR-UHFFFAOYSA-N
MW676.15 g/mol
LogP4.74
Rot. Bonds7

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

4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348906) has the molecular formula C35H35ClFN5O6 and a molecular weight of 676.15 g/mol. Its IUPAC name is 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID121348906
Molecular FormulaC35H35ClFN5O6
Molecular Weight676.15 g/mol
Exact Mass675.23
IUPAC Name4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCN(C)C(=O)C1CCN(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C35H35ClFN5O6/c1-40(2)33(44)20-13-16-41(17-14-20)28-8-4-5-24-23(28)15-18-42(31(24)32(43)38-22-11-9-21(10-12-22)35(46)47)34(45)29-19-27(39-48-29)25-6-3-7-26(36)30(25)37/h3-12,20,29,31H,13-19H2,1-2H3,(H,38,43)(H,46,47)
InChIKeyKSKNDDJIIWDYJR-UHFFFAOYSA-N
XLogP4.74
TPSA131.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.15
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-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-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348906) is 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CN(C)C(=O)C1CCN(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is KSKNDDJIIWDYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClFN5O6/c1-40(2)33(44)20-13-16-41(17-14-20)28-8-4-5-24-23(28)15-18-42(31(24)32(43)38-22-11-9-21(10-12-22)35(46)47)34(45)29-19-27(39-48-29)25-6-3-7-26(36)30(25)37/h3-12,20,29,31H,13-19H2,1-2H3,(H,38,43)(H,46,47).
What are the key properties of 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 676.15 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).