3-[7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-4-oxo-3H-quinazolin-2-yl]propanenitrile

C23H20Cl2FN5O2 — CID 178029399

About 3-[7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-4-oxo-3H-quinazolin-2-yl]propanenitrile

3-[7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-4-oxo-3H-quinazolin-2-yl]propanenitrile (PubChem CID 178029399) has the molecular formula C23H20Cl2FN5O2 and a molecular weight of 488.35 g/mol. Its IUPAC name is 3-[7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-4-oxo-3H-quinazolin-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-4-oxo-3H-quinazolin-2-yl]propanenitrile
• PubChem CID: 178029399
• Molecular Formula: C23H20Cl2FN5O2
• Molecular Weight: 488.35 g/mol
• Exact Mass: 487.10
• IUPAC Name: 3-[7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-4-oxo-3H-quinazolin-2-yl]propanenitrile
• SMILES: CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(CCC#N)[nH]c(=O)c2cc1F
• InChI: InChI=1S/C23H20Cl2FN5O2/c1-12-22-13(7-14(24)8-16(22)25)4-6-31(12)21(32)11-28-19-10-18-15(9-17(19)26)23(33)30-20(29-18)3-2-5-27/h7-10,12,28H,2-4,6,11H2,1H3,(H,29,30,33)
• InChIKey: QXTGYXJWQNZVPA-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 101.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.35
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-4-oxo-3H-quinazolin-2-yl]propanenitrile?

The IUPAC name of 3-[7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-4-oxo-3H-quinazolin-2-yl]propanenitrile (CID 178029399) is 3-[7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-4-oxo-3H-quinazolin-2-yl]propanenitrile.

What is the SMILES notation for 3-[7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-4-oxo-3H-quinazolin-2-yl]propanenitrile?

The canonical SMILES for 3-[7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-4-oxo-3H-quinazolin-2-yl]propanenitrile is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(CCC#N)[nH]c(=O)c2cc1F.

What is the InChIKey of 3-[7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-4-oxo-3H-quinazolin-2-yl]propanenitrile?

The InChIKey is QXTGYXJWQNZVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN5O2/c1-12-22-13(7-14(24)8-16(22)25)4-6-31(12)21(32)11-28-19-10-18-15(9-17(19)26)23(33)30-20(29-18)3-2-5-27/h7-10,12,28H,2-4,6,11H2,1H3,(H,29,30,33).

What are the key properties of 3-[7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-4-oxo-3H-quinazolin-2-yl]propanenitrile?

3-[7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-4-oxo-3H-quinazolin-2-yl]propanenitrile has a molecular weight of 488.35 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-4-oxo-3H-quinazolin-2-yl]propanenitrile is sourced from PubChem (CID 178029399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).