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

C24H25Cl2FN4O2 — CID 178029045

IUPAC3-(2-aminopropan-2-yl)-6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(C(C)(C)N)[nH]c(=O)c2cc1F
InChIInChI=1S/C24H25Cl2FN4O2/c1-12-22-13(6-15(25)9-17(22)26)4-5-31(12)21(32)11-29-19-7-14-8-20(24(2,3)28)30-23(33)16(14)10-18(19)27/h6-10,12,29H,4-5,11,28H2,1-3H3,(H,30,33)
InChIKeyUTKHPPWQFQVNCN-UHFFFAOYSA-N
MW491.39 g/mol
LogP4.73
Rot. Bonds4

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

3-(2-aminopropan-2-yl)-6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one (PubChem CID 178029045) has the molecular formula C24H25Cl2FN4O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is 3-(2-aminopropan-2-yl)-6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(2-aminopropan-2-yl)-6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one
PubChem CID178029045
Molecular FormulaC24H25Cl2FN4O2
Molecular Weight491.39 g/mol
Exact Mass490.13
IUPAC Name3-(2-aminopropan-2-yl)-6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(C(C)(C)N)[nH]c(=O)c2cc1F
InChIInChI=1S/C24H25Cl2FN4O2/c1-12-22-13(6-15(25)9-17(22)26)4-5-31(12)21(32)11-29-19-7-14-8-20(24(2,3)28)30-23(33)16(14)10-18(19)27/h6-10,12,29H,4-5,11,28H2,1-3H3,(H,30,33)
InChIKeyUTKHPPWQFQVNCN-UHFFFAOYSA-N
XLogP4.73
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropan-2-yl)-6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 3-(2-aminopropan-2-yl)-6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one (CID 178029045) is 3-(2-aminopropan-2-yl)-6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(2-aminopropan-2-yl)-6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 3-(2-aminopropan-2-yl)-6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(C(C)(C)N)[nH]c(=O)c2cc1F.
What is the InChIKey of 3-(2-aminopropan-2-yl)-6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one?
The InChIKey is UTKHPPWQFQVNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2FN4O2/c1-12-22-13(6-15(25)9-17(22)26)4-5-31(12)21(32)11-29-19-7-14-8-20(24(2,3)28)30-23(33)16(14)10-18(19)27/h6-10,12,29H,4-5,11,28H2,1-3H3,(H,30,33).
What are the key properties of 3-(2-aminopropan-2-yl)-6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one?
3-(2-aminopropan-2-yl)-6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one has a molecular weight of 491.39 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropan-2-yl)-6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 178029045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).