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

C24H23Cl2FN4O3 — CID 178029372

IUPAC3-[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
SMILESC[C@@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(CCC(N)=O)[nH]c(=O)c2cc1F
InChIInChI=1S/C24H23Cl2FN4O3/c1-12-23-13(6-15(25)9-18(23)26)4-5-31(12)22(33)11-29-20-8-14-7-16(2-3-21(28)32)30-24(34)17(14)10-19(20)27/h6-10,12,29H,2-5,11H2,1H3,(H2,28,32)(H,30,34)/t12-/m1/s1
InChIKeyZHACFIOMEOGYAH-GFCCVEGCSA-N
MW505.38 g/mol
LogP3.95
Rot. Bonds6

About 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

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 (PubChem CID 178029372) has the molecular formula C24H23Cl2FN4O3 and a molecular weight of 505.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID178029372
Molecular FormulaC24H23Cl2FN4O3
Molecular Weight505.38 g/mol
Exact Mass504.11
IUPAC Name3-[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
SMILESC[C@@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(CCC(N)=O)[nH]c(=O)c2cc1F
InChIInChI=1S/C24H23Cl2FN4O3/c1-12-23-13(6-15(25)9-18(23)26)4-5-31(12)22(33)11-29-20-8-14-7-16(2-3-21(28)32)30-24(34)17(14)10-19(20)27/h6-10,12,29H,2-5,11H2,1H3,(H2,28,32)(H,30,34)/t12-/m1/s1
InChIKeyZHACFIOMEOGYAH-GFCCVEGCSA-N
XLogP3.95
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.38
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(CCC(N)=O)[nH]c(=O)c2cc1F.
What is the InChIKey of 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?
The InChIKey is ZHACFIOMEOGYAH-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H23Cl2FN4O3/c1-12-23-13(6-15(25)9-18(23)26)4-5-31(12)22(33)11-29-20-8-14-7-16(2-3-21(28)32)30-24(34)17(14)10-19(20)27/h6-10,12,29H,2-5,11H2,1H3,(H2,28,32)(H,30,34)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 505.38 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178029372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).