4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-quinazolin-5-one

C25H18ClFN4O2 — CID 134427681

About 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-quinazolin-5-one

4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-quinazolin-5-one (PubChem CID 134427681) has the molecular formula C25H18ClFN4O2 and a molecular weight of 460.90 g/mol. Its IUPAC name is 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-quinazolin-5-one.

Molecular Properties

• Compound Name: 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-quinazolin-5-one
• PubChem CID: 134427681
• Molecular Formula: C25H18ClFN4O2
• Molecular Weight: 460.90 g/mol
• Exact Mass: 460.11
• IUPAC Name: 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-quinazolin-5-one
• SMILES: C[C@H](Nc1ncnc2c1C(=O)C(F)=CC2)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C25H18ClFN4O2/c1-14(30-24-22-19(28-13-29-24)11-10-18(27)23(22)32)20-12-15-6-5-9-17(26)21(15)25(33)31(20)16-7-3-2-4-8-16/h2-10,12-14H,11H2,1H3,(H,28,29,30)/t14-/m0/s1
• InChIKey: BVLBDCLGVLYKHH-AWEZNQCLSA-N
• XLogP: 5.20
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.90
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-quinazolin-5-one?

The IUPAC name of 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-quinazolin-5-one (CID 134427681) is 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-quinazolin-5-one.

What is the SMILES notation for 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-quinazolin-5-one?

The canonical SMILES for 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-quinazolin-5-one is C[C@H](Nc1ncnc2c1C(=O)C(F)=CC2)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-quinazolin-5-one?

The InChIKey is BVLBDCLGVLYKHH-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H18ClFN4O2/c1-14(30-24-22-19(28-13-29-24)11-10-18(27)23(22)32)20-12-15-6-5-9-17(26)21(15)25(33)31(20)16-7-3-2-4-8-16/h2-10,12-14H,11H2,1H3,(H,28,29,30)/t14-/m0/s1.

What are the key properties of 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-quinazolin-5-one?

4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-quinazolin-5-one has a molecular weight of 460.90 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-quinazolin-5-one is sourced from PubChem (CID 134427681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).