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

C22H19Cl2FN4O3 — CID 178029806

IUPAC6-[[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
SMILESC[C@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2c(C(N)=O)c[nH]c(=O)c2cc1F
InChIInChI=1S/C22H19Cl2FN4O3/c1-10-20-11(4-12(23)5-16(20)24)2-3-29(10)19(30)9-27-18-7-13-14(6-17(18)25)22(32)28-8-15(13)21(26)31/h4-8,10,27H,2-3,9H2,1H3,(H2,26,31)(H,28,32)/t10-/m0/s1
InChIKeyIITNWFCSGYBKHV-JTQLQIEISA-N
MW477.32 g/mol
LogP3.63
Rot. Bonds4

About 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

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 (PubChem CID 178029806) has the molecular formula C22H19Cl2FN4O3 and a molecular weight of 477.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID178029806
Molecular FormulaC22H19Cl2FN4O3
Molecular Weight477.32 g/mol
Exact Mass476.08
IUPAC Name6-[[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
SMILESC[C@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2c(C(N)=O)c[nH]c(=O)c2cc1F
InChIInChI=1S/C22H19Cl2FN4O3/c1-10-20-11(4-12(23)5-16(20)24)2-3-29(10)19(30)9-27-18-7-13-14(6-17(18)25)22(32)28-8-15(13)21(26)31/h4-8,10,27H,2-3,9H2,1H3,(H2,26,31)(H,28,32)/t10-/m0/s1
InChIKeyIITNWFCSGYBKHV-JTQLQIEISA-N
XLogP3.63
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid
CID 178029102
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)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one
CID 178029808
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
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-[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-3-[(oxetan-3-ylamino)methyl]-2H-isoquinolin-1-one
CID 178029159
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2c(C(N)=O)c[nH]c(=O)c2cc1F.
What is the InChIKey of 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?
The InChIKey is IITNWFCSGYBKHV-JTQLQIEISA-N. The full InChI is InChI=1S/C22H19Cl2FN4O3/c1-10-20-11(4-12(23)5-16(20)24)2-3-29(10)19(30)9-27-18-7-13-14(6-17(18)25)22(32)28-8-15(13)21(26)31/h4-8,10,27H,2-3,9H2,1H3,(H2,26,31)(H,28,32)/t10-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 477.32 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178029806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).