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

C25H25Cl2FN4O3 — CID 178029159

IUPAC6-[[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
SMILESC[C@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(CNC3COC3)[nH]c(=O)c2cc1F
InChIInChI=1S/C25H25Cl2FN4O3/c1-13-24-14(4-16(26)7-20(24)27)2-3-32(13)23(33)10-30-22-6-15-5-17(9-29-18-11-35-12-18)31-25(34)19(15)8-21(22)28/h4-8,13,18,29-30H,2-3,9-12H2,1H3,(H,31,34)/t13-/m0/s1
InChIKeyKVVWZKCSCCEOQJ-ZDUSSCGKSA-N
MW519.40 g/mol
LogP4.02
Rot. Bonds6

About 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

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 (PubChem CID 178029159) has the molecular formula C25H25Cl2FN4O3 and a molecular weight of 519.40 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-3-[(oxetan-3-ylamino)methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[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
PubChem CID178029159
Molecular FormulaC25H25Cl2FN4O3
Molecular Weight519.40 g/mol
Exact Mass518.13
IUPAC Name6-[[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
SMILESC[C@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(CNC3COC3)[nH]c(=O)c2cc1F
InChIInChI=1S/C25H25Cl2FN4O3/c1-13-24-14(4-16(26)7-20(24)27)2-3-32(13)23(33)10-30-22-6-15-5-17(9-29-18-11-35-12-18)31-25(34)19(15)8-21(22)28/h4-8,13,18,29-30H,2-3,9-12H2,1H3,(H,31,34)/t13-/m0/s1
InChIKeyKVVWZKCSCCEOQJ-ZDUSSCGKSA-N
XLogP4.02
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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-3-[(oxetan-3-ylamino)methyl]-2H-isoquinolin-1-one?
The IUPAC name of 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) is 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.
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-3-[(oxetan-3-ylamino)methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 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 is C[C@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(CNC3COC3)[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-3-[(oxetan-3-ylamino)methyl]-2H-isoquinolin-1-one?
The InChIKey is KVVWZKCSCCEOQJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H25Cl2FN4O3/c1-13-24-14(4-16(26)7-20(24)27)2-3-32(13)23(33)10-30-22-6-15-5-17(9-29-18-11-35-12-18)31-25(34)19(15)8-21(22)28/h4-8,13,18,29-30H,2-3,9-12H2,1H3,(H,31,34)/t13-/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-3-[(oxetan-3-ylamino)methyl]-2H-isoquinolin-1-one?
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 has a molecular weight of 519.40 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-3-[(oxetan-3-ylamino)methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 178029159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).