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

C24H25Cl2FN4O2 — CID 178029052

IUPAC6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-[(dimethylamino)methyl]-7-fluoro-2H-isoquinolin-1-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(CN(C)C)[nH]c(=O)c2cc1F
InChIInChI=1S/C24H25Cl2FN4O2/c1-13-23-14(6-16(25)9-19(23)26)4-5-31(13)22(32)11-28-21-8-15-7-17(12-30(2)3)29-24(33)18(15)10-20(21)27/h6-10,13,28H,4-5,11-12H2,1-3H3,(H,29,33)
InChIKeyQLVZTKSNZXWNRP-UHFFFAOYSA-N
MW491.39 g/mol
LogP4.59
Rot. Bonds5

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

6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-[(dimethylamino)methyl]-7-fluoro-2H-isoquinolin-1-one (PubChem CID 178029052) has the molecular formula C24H25Cl2FN4O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-[(dimethylamino)methyl]-7-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-[(dimethylamino)methyl]-7-fluoro-2H-isoquinolin-1-one
PubChem CID178029052
Molecular FormulaC24H25Cl2FN4O2
Molecular Weight491.39 g/mol
Exact Mass490.13
IUPAC Name6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-[(dimethylamino)methyl]-7-fluoro-2H-isoquinolin-1-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(CN(C)C)[nH]c(=O)c2cc1F
InChIInChI=1S/C24H25Cl2FN4O2/c1-13-23-14(6-16(25)9-19(23)26)4-5-31(13)22(32)11-28-21-8-15-7-17(12-30(2)3)29-24(33)18(15)10-20(21)27/h6-10,13,28H,4-5,11-12H2,1-3H3,(H,29,33)
InChIKeyQLVZTKSNZXWNRP-UHFFFAOYSA-N
XLogP4.59
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-[(dimethylamino)methyl]-7-fluoro-2H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-[(dimethylamino)methyl]-7-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-[(dimethylamino)methyl]-7-fluoro-2H-isoquinolin-1-one (CID 178029052) is 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-[(dimethylamino)methyl]-7-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-[(dimethylamino)methyl]-7-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-[(dimethylamino)methyl]-7-fluoro-2H-isoquinolin-1-one is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(CN(C)C)[nH]c(=O)c2cc1F.
What is the InChIKey of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-[(dimethylamino)methyl]-7-fluoro-2H-isoquinolin-1-one?
The InChIKey is QLVZTKSNZXWNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2FN4O2/c1-13-23-14(6-16(25)9-19(23)26)4-5-31(13)22(32)11-28-21-8-15-7-17(12-30(2)3)29-24(33)18(15)10-20(21)27/h6-10,13,28H,4-5,11-12H2,1-3H3,(H,29,33).
What are the key properties of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-[(dimethylamino)methyl]-7-fluoro-2H-isoquinolin-1-one?
6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-[(dimethylamino)methyl]-7-fluoro-2H-isoquinolin-1-one has a molecular weight of 491.39 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-[(dimethylamino)methyl]-7-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 178029052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).