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

C24H24Cl2FN5O3 — CID 178029275

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

7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-[(2S)-morpholin-2-yl]-3H-quinazolin-4-one (PubChem CID 178029275) has the molecular formula C24H24Cl2FN5O3 and a molecular weight of 520.39 g/mol. Its IUPAC name is 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-[(2S)-morpholin-2-yl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-[(2S)-morpholin-2-yl]-3H-quinazolin-4-one
• PubChem CID: 178029275
• Molecular Formula: C24H24Cl2FN5O3
• Molecular Weight: 520.39 g/mol
• Exact Mass: 519.12
• IUPAC Name: 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-[(2S)-morpholin-2-yl]-3H-quinazolin-4-one
• SMILES: CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc([C@@H]3CNCCO3)[nH]c(=O)c2cc1F
• InChI: InChI=1S/C24H24Cl2FN5O3/c1-12-22-13(6-14(25)7-16(22)26)2-4-32(12)21(33)11-29-19-9-18-15(8-17(19)27)24(34)31-23(30-18)20-10-28-3-5-35-20/h6-9,12,20,28-29H,2-5,10-11H2,1H3,(H,30,31,34)/t12?,20-/m0/s1
• InChIKey: MLUCHUFLOVSXGZ-UDRWWJRQSA-N
• XLogP: 3.59
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.39
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-[(2S)-morpholin-2-yl]-3H-quinazolin-4-one (CID 178029275) is 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-[(2S)-morpholin-2-yl]-3H-quinazolin-4-one.

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

The canonical SMILES for 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-[(2S)-morpholin-2-yl]-3H-quinazolin-4-one is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc([C@@H]3CNCCO3)[nH]c(=O)c2cc1F.

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

The InChIKey is MLUCHUFLOVSXGZ-UDRWWJRQSA-N. The full InChI is InChI=1S/C24H24Cl2FN5O3/c1-12-22-13(6-14(25)7-16(22)26)2-4-32(12)21(33)11-29-19-9-18-15(8-17(19)27)24(34)31-23(30-18)20-10-28-3-5-35-20/h6-9,12,20,28-29H,2-5,10-11H2,1H3,(H,30,31,34)/t12?,20-/m0/s1.

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

7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-[(2S)-morpholin-2-yl]-3H-quinazolin-4-one has a molecular weight of 520.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-[(2S)-morpholin-2-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 178029275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).