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

C26H26Cl2FN5O3 — CID 178029787

IUPAC6-[[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
SMILESC[C@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(C(=O)N3CCNCC3)[nH]c(=O)c2cc1F
InChIInChI=1S/C26H26Cl2FN5O3/c1-14-24-15(8-17(27)11-19(24)28)2-5-34(14)23(35)13-31-21-9-16-10-22(26(37)33-6-3-30-4-7-33)32-25(36)18(16)12-20(21)29/h8-12,14,30-31H,2-7,13H2,1H3,(H,32,36)/t14-/m0/s1
InChIKeyUTXCWMCGBJQZJC-AWEZNQCLSA-N
MW546.43 g/mol
LogP3.58
Rot. Bonds4

About 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

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 (PubChem CID 178029787) has the molecular formula C26H26Cl2FN5O3 and a molecular weight of 546.43 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-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-2H-isoquinolin-1-one
PubChem CID178029787
Molecular FormulaC26H26Cl2FN5O3
Molecular Weight546.43 g/mol
Exact Mass545.14
IUPAC Name6-[[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
SMILESC[C@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(C(=O)N3CCNCC3)[nH]c(=O)c2cc1F
InChIInChI=1S/C26H26Cl2FN5O3/c1-14-24-15(8-17(27)11-19(24)28)2-5-34(14)23(35)13-31-21-9-16-10-22(26(37)33-6-3-30-4-7-33)32-25(36)18(16)12-20(21)29/h8-12,14,30-31H,2-7,13H2,1H3,(H,32,36)/t14-/m0/s1
InChIKeyUTXCWMCGBJQZJC-AWEZNQCLSA-N
XLogP3.58
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.43
LogP ≤ 53.58
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-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-2H-isoquinolin-1-one (CID 178029787) is 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.
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-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-2H-isoquinolin-1-one is C[C@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(C(=O)N3CCNCC3)[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-(piperazine-1-carbonyl)-2H-isoquinolin-1-one?
The InChIKey is UTXCWMCGBJQZJC-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H26Cl2FN5O3/c1-14-24-15(8-17(27)11-19(24)28)2-5-34(14)23(35)13-31-21-9-16-10-22(26(37)33-6-3-30-4-7-33)32-25(36)18(16)12-20(21)29/h8-12,14,30-31H,2-7,13H2,1H3,(H,32,36)/t14-/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-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-2H-isoquinolin-1-one has a molecular weight of 546.43 g/mol, XLogP of 3.58, 4 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-(piperazine-1-carbonyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 178029787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).