(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one

C34H26ClFN6O3 — CID 157314532

About (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one

(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 157314532) has the molecular formula C34H26ClFN6O3 and a molecular weight of 621.07 g/mol. Its IUPAC name is (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 157314532
• Molecular Formula: C34H26ClFN6O3
• Molecular Weight: 621.07 g/mol
• Exact Mass: 620.17
• IUPAC Name: (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one
• SMILES: CC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccncc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
• InChI: InChI=1S/C34H26ClFN6O3/c1-21(43)23-7-5-22(6-8-23)19-31(44)34-27-4-2-3-25(24-13-16-37-17-14-24)26(27)15-18-41(34)32(45)12-9-28-30(42-20-38-39-40-42)11-10-29(35)33(28)36/h2-14,16-17,20,34H,15,18-19H2,1H3/b12-9+
• InChIKey: NTJQTXPSMKDUCV-FMIVXFBMSA-N
• XLogP: 5.67
• TPSA: 110.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.07
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
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 (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 157314532) is (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one is CC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccncc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.

What is the InChIKey of (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

The InChIKey is NTJQTXPSMKDUCV-FMIVXFBMSA-N. The full InChI is InChI=1S/C34H26ClFN6O3/c1-21(43)23-7-5-22(6-8-23)19-31(44)34-27-4-2-3-25(24-13-16-37-17-14-24)26(27)15-18-41(34)32(45)12-9-28-30(42-20-38-39-40-42)11-10-29(35)33(28)36/h2-14,16-17,20,34H,15,18-19H2,1H3/b12-9+.

What are the key properties of (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 621.07 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 157314532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).