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

C24H25Cl2FN4O2 — CID 178029808

IUPAC3-(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
SMILESC[C@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(CCCN)[nH]c(=O)c2cc1F
InChIInChI=1S/C24H25Cl2FN4O2/c1-13-23-14(7-16(25)10-19(23)26)4-6-31(13)22(32)12-29-21-9-15-8-17(3-2-5-28)30-24(33)18(15)11-20(21)27/h7-11,13,29H,2-6,12,28H2,1H3,(H,30,33)/t13-/m0/s1
InChIKeyAECPJLSKWLVIPM-ZDUSSCGKSA-N
MW491.39 g/mol
LogP4.42
Rot. Bonds6

About 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

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 (PubChem CID 178029808) has the molecular formula C24H25Cl2FN4O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID178029808
Molecular FormulaC24H25Cl2FN4O2
Molecular Weight491.39 g/mol
Exact Mass490.13
IUPAC Name3-(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
SMILESC[C@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(CCCN)[nH]c(=O)c2cc1F
InChIInChI=1S/C24H25Cl2FN4O2/c1-13-23-14(7-16(25)10-19(23)26)4-6-31(13)22(32)12-29-21-9-15-8-17(3-2-5-28)30-24(33)18(15)11-20(21)27/h7-11,13,29H,2-6,12,28H2,1H3,(H,30,33)/t13-/m0/s1
InChIKeyAECPJLSKWLVIPM-ZDUSSCGKSA-N
XLogP4.42
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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
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-1-methylquinazoline-2,4-dione
CID 178029743
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-[(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
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-(4-acetylpiperazine-1-carbonyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one
CID 178029120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(CCCN)[nH]c(=O)c2cc1F.
What is the InChIKey of 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?
The InChIKey is AECPJLSKWLVIPM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H25Cl2FN4O2/c1-13-23-14(7-16(25)10-19(23)26)4-6-31(13)22(32)12-29-21-9-15-8-17(3-2-5-28)30-24(33)18(15)11-20(21)27/h7-11,13,29H,2-6,12,28H2,1H3,(H,30,33)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.39 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178029808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).