4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C31H24ClFN8O4 — CID 123819072

About 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 123819072) has the molecular formula C31H24ClFN8O4 and a molecular weight of 627.04 g/mol. Its IUPAC name is 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 123819072
• Molecular Formula: C31H24ClFN8O4
• Molecular Weight: 627.04 g/mol
• Exact Mass: 626.16
• IUPAC Name: 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: Cn1nccc1-c1cccc2c1CCN(C(=O)C=Cc1c(-n3cnnn3)ccc(Cl)c1F)C2C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C31H24ClFN8O4/c1-39-25(13-15-35-39)21-3-2-4-22-20(21)14-16-40(29(22)30(43)36-19-7-5-18(6-8-19)31(44)45)27(42)12-9-23-26(41-17-34-37-38-41)11-10-24(32)28(23)33/h2-13,15,17,29H,14,16H2,1H3,(H,36,43)(H,44,45)
• InChIKey: QDTGRYAPTLLIBQ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 148.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.04
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 123819072) is 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is Cn1nccc1-c1cccc2c1CCN(C(=O)C=Cc1c(-n3cnnn3)ccc(Cl)c1F)C2C(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is QDTGRYAPTLLIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClFN8O4/c1-39-25(13-15-35-39)21-3-2-4-22-20(21)14-16-40(29(22)30(43)36-19-7-5-18(6-8-19)31(44)45)27(42)12-9-23-26(41-17-34-37-38-41)11-10-24(32)28(23)33/h2-13,15,17,29H,14,16H2,1H3,(H,36,43)(H,44,45).

What are the key properties of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 627.04 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 123819072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).