1-(2-fluorophenyl)-3-[2-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]urea

C24H20F2N4O2 — CID 86936304

About 1-(2-fluorophenyl)-3-[2-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]urea

1-(2-fluorophenyl)-3-[2-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]urea (PubChem CID 86936304) has the molecular formula C24H20F2N4O2 and a molecular weight of 434.45 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[2-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]urea.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-3-[2-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]urea
• PubChem CID: 86936304
• Molecular Formula: C24H20F2N4O2
• Molecular Weight: 434.45 g/mol
• Exact Mass: 434.16
• IUPAC Name: 1-(2-fluorophenyl)-3-[2-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]urea
• SMILES: O=C(Nc1ccccc1F)Nc1cccc2c1CCN(C(=O)/C=C/c1cncc(F)c1)C2
• InChI: InChI=1S/C24H20F2N4O2/c25-18-12-16(13-27-14-18)8-9-23(31)30-11-10-19-17(15-30)4-3-7-21(19)28-24(32)29-22-6-2-1-5-20(22)26/h1-9,12-14H,10-11,15H2,(H2,28,29,32)/b9-8+
• InChIKey: UHGAEIIUTQVCKN-CMDGGOBGSA-N
• XLogP: 4.60
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.45
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[2-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]urea?

The IUPAC name of 1-(2-fluorophenyl)-3-[2-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]urea (CID 86936304) is 1-(2-fluorophenyl)-3-[2-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]urea.

What is the SMILES notation for 1-(2-fluorophenyl)-3-[2-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]urea?

The canonical SMILES for 1-(2-fluorophenyl)-3-[2-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]urea is O=C(Nc1ccccc1F)Nc1cccc2c1CCN(C(=O)/C=C/c1cncc(F)c1)C2.

What is the InChIKey of 1-(2-fluorophenyl)-3-[2-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]urea?

The InChIKey is UHGAEIIUTQVCKN-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H20F2N4O2/c25-18-12-16(13-27-14-18)8-9-23(31)30-11-10-19-17(15-30)4-3-7-21(19)28-24(32)29-22-6-2-1-5-20(22)26/h1-9,12-14H,10-11,15H2,(H2,28,29,32)/b9-8+.

What are the key properties of 1-(2-fluorophenyl)-3-[2-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]urea?

1-(2-fluorophenyl)-3-[2-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]urea has a molecular weight of 434.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-3-[2-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]urea is sourced from PubChem (CID 86936304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).