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

C21H19Cl2FN4O3 — CID 178029743

IUPAC7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-1-methylquinazoline-2,4-dione
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2c(cc1F)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H19Cl2FN4O3/c1-10-19-11(5-12(22)6-14(19)23)3-4-28(10)18(29)9-25-16-8-17-13(7-15(16)24)20(30)26-21(31)27(17)2/h5-8,10,25H,3-4,9H2,1-2H3,(H,26,30,31)
InChIKeyNKEPHFILDFPRNP-UHFFFAOYSA-N
MW465.31 g/mol
LogP3.23
Rot. Bonds3

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

7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-1-methylquinazoline-2,4-dione (PubChem CID 178029743) has the molecular formula C21H19Cl2FN4O3 and a molecular weight of 465.31 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-1-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-1-methylquinazoline-2,4-dione
PubChem CID178029743
Molecular FormulaC21H19Cl2FN4O3
Molecular Weight465.31 g/mol
Exact Mass464.08
IUPAC Name7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-1-methylquinazoline-2,4-dione
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2c(cc1F)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H19Cl2FN4O3/c1-10-19-11(5-12(22)6-14(19)23)3-4-28(10)18(29)9-25-16-8-17-13(7-15(16)24)20(30)26-21(31)27(17)2/h5-8,10,25H,3-4,9H2,1-2H3,(H,26,30,31)
InChIKeyNKEPHFILDFPRNP-UHFFFAOYSA-N
XLogP3.23
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-aminopropyl)-6-[[2-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one
CID 178029808
6-[[2-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-3-(piperazine-1-carbonyl)-2H-isoquinolin-1-one
CID 178029787
3-[6-[[2-[(1R)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-1-oxo-2H-isoquinolin-3-yl]propanamide
CID 178029372
6-[[2-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
CID 178029806
6-[[2-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-3-[(oxetan-3-ylamino)methyl]-2H-isoquinolin-1-one
CID 178029159
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
6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(4-hydroxypiperidine-1-carbonyl)-2H-isoquinolin-1-one
CID 178029179
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
7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-(piperidin-3-ylmethyl)-3H-quinazolin-4-one
CID 178029601
2-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one
CID 178029076
3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one
CID 178029361
6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one
CID 178029307

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-1-methylquinazoline-2,4-dione?
The IUPAC name of 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-1-methylquinazoline-2,4-dione (CID 178029743) is 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-1-methylquinazoline-2,4-dione.
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-1-methylquinazoline-2,4-dione?
The canonical SMILES for 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-1-methylquinazoline-2,4-dione is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2c(cc1F)c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-1-methylquinazoline-2,4-dione?
The InChIKey is NKEPHFILDFPRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O3/c1-10-19-11(5-12(22)6-14(19)23)3-4-28(10)18(29)9-25-16-8-17-13(7-15(16)24)20(30)26-21(31)27(17)2/h5-8,10,25H,3-4,9H2,1-2H3,(H,26,30,31).
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-1-methylquinazoline-2,4-dione?
7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-1-methylquinazoline-2,4-dione has a molecular weight of 465.31 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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-1-methylquinazoline-2,4-dione is sourced from PubChem (CID 178029743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).