4-[2-[5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid

C37H30ClFN6O5 — CID 147937683

About 4-[2-[5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 147937683) has the molecular formula C37H30ClFN6O5 and a molecular weight of 693.14 g/mol. Its IUPAC name is 4-[2-[5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 147937683
• Molecular Formula: C37H30ClFN6O5
• Molecular Weight: 693.14 g/mol
• Exact Mass: 692.20
• IUPAC Name: 4-[2-[5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid
• SMILES: CC1(C)CN(C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(C(=O)Cc2ccc(C(=O)O)cc2)c2cccc(-c3ccc(C(N)=O)cc3)c21
• InChI: InChI=1S/C37H30ClFN6O5/c1-37(2)19-44(31(47)17-14-26-29(45-20-41-42-43-45)16-15-28(38)33(26)39)34(30(46)18-21-6-8-24(9-7-21)36(49)50)27-5-3-4-25(32(27)37)22-10-12-23(13-11-22)35(40)48/h3-17,20,34H,18-19H2,1-2H3,(H2,40,48)(H,49,50)/b17-14+
• InChIKey: ILCSWDMMVDTSKL-SAPNQHFASA-N
• XLogP: 5.61
• TPSA: 161.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.14
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 147937683) is 4-[2-[5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid is CC1(C)CN(C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(C(=O)Cc2ccc(C(=O)O)cc2)c2cccc(-c3ccc(C(N)=O)cc3)c21.

What is the InChIKey of 4-[2-[5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The InChIKey is ILCSWDMMVDTSKL-SAPNQHFASA-N. The full InChI is InChI=1S/C37H30ClFN6O5/c1-37(2)19-44(31(47)17-14-26-29(45-20-41-42-43-45)16-15-28(38)33(26)39)34(30(46)18-21-6-8-24(9-7-21)36(49)50)27-5-3-4-25(32(27)37)22-10-12-23(13-11-22)35(40)48/h3-17,20,34H,18-19H2,1-2H3,(H2,40,48)(H,49,50)/b17-14+.

What are the key properties of 4-[2-[5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid?

4-[2-[5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 693.14 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 147937683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).