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

C26H28Cl2FN5O2 — CID 178029060

IUPAC6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(piperazin-1-ylmethyl)-2H-isoquinolin-1-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(CN3CCNCC3)[nH]c(=O)c2cc1F
InChIInChI=1S/C26H28Cl2FN5O2/c1-15-25-16(8-18(27)11-21(25)28)2-5-34(15)24(35)13-31-23-10-17-9-19(14-33-6-3-30-4-7-33)32-26(36)20(17)12-22(23)29/h8-12,15,30-31H,2-7,13-14H2,1H3,(H,32,36)
InChIKeyNRQZUYVOYWVJME-UHFFFAOYSA-N
MW532.45 g/mol
LogP3.94
Rot. Bonds5

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

6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(piperazin-1-ylmethyl)-2H-isoquinolin-1-one (PubChem CID 178029060) has the molecular formula C26H28Cl2FN5O2 and a molecular weight of 532.45 g/mol. Its IUPAC name is 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(piperazin-1-ylmethyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(piperazin-1-ylmethyl)-2H-isoquinolin-1-one
PubChem CID178029060
Molecular FormulaC26H28Cl2FN5O2
Molecular Weight532.45 g/mol
Exact Mass531.16
IUPAC Name6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(piperazin-1-ylmethyl)-2H-isoquinolin-1-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(CN3CCNCC3)[nH]c(=O)c2cc1F
InChIInChI=1S/C26H28Cl2FN5O2/c1-15-25-16(8-18(27)11-21(25)28)2-5-34(15)24(35)13-31-23-10-17-9-19(14-33-6-3-30-4-7-33)32-26(36)20(17)12-22(23)29/h8-12,15,30-31H,2-7,13-14H2,1H3,(H,32,36)
InChIKeyNRQZUYVOYWVJME-UHFFFAOYSA-N
XLogP3.94
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

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]-7-fluoro-3-(piperazin-1-ylmethyl)-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]-7-fluoro-3-(piperazin-1-ylmethyl)-2H-isoquinolin-1-one (CID 178029060) is 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(piperazin-1-ylmethyl)-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]-7-fluoro-3-(piperazin-1-ylmethyl)-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]-7-fluoro-3-(piperazin-1-ylmethyl)-2H-isoquinolin-1-one is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(CN3CCNCC3)[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]-7-fluoro-3-(piperazin-1-ylmethyl)-2H-isoquinolin-1-one?
The InChIKey is NRQZUYVOYWVJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN5O2/c1-15-25-16(8-18(27)11-21(25)28)2-5-34(15)24(35)13-31-23-10-17-9-19(14-33-6-3-30-4-7-33)32-26(36)20(17)12-22(23)29/h8-12,15,30-31H,2-7,13-14H2,1H3,(H,32,36).
What are the key properties of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(piperazin-1-ylmethyl)-2H-isoquinolin-1-one?
6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(piperazin-1-ylmethyl)-2H-isoquinolin-1-one has a molecular weight of 532.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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]-7-fluoro-3-(piperazin-1-ylmethyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 178029060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).