6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonyl)-2H-isoquinolin-1-one

C27H26Cl2FN5O3 — CID 178029057

IUPAC6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonyl)-2H-isoquinolin-1-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(C(=O)N3CC4C(C3)N4C)[nH]c(=O)c2cc1F
InChIInChI=1S/C27H26Cl2FN5O3/c1-13-25-14(5-16(28)8-18(25)29)3-4-35(13)24(36)10-31-20-6-15-7-21(32-26(37)17(15)9-19(20)30)27(38)34-11-22-23(12-34)33(22)2/h5-9,13,22-23,31H,3-4,10-12H2,1-2H3,(H,32,37)
InChIKeyGUIRIRHEKZDULA-UHFFFAOYSA-N
MW558.44 g/mol
LogP3.67
Rot. Bonds4

About 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonyl)-2H-isoquinolin-1-one

6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonyl)-2H-isoquinolin-1-one (PubChem CID 178029057) has the molecular formula C27H26Cl2FN5O3 and a molecular weight of 558.44 g/mol. Its IUPAC name is 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonyl)-2H-isoquinolin-1-one
PubChem CID178029057
Molecular FormulaC27H26Cl2FN5O3
Molecular Weight558.44 g/mol
Exact Mass557.14
IUPAC Name6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonyl)-2H-isoquinolin-1-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(C(=O)N3CC4C(C3)N4C)[nH]c(=O)c2cc1F
InChIInChI=1S/C27H26Cl2FN5O3/c1-13-25-14(5-16(28)8-18(25)29)3-4-35(13)24(36)10-31-20-6-15-7-21(32-26(37)17(15)9-19(20)30)27(38)34-11-22-23(12-34)33(22)2/h5-9,13,22-23,31H,3-4,10-12H2,1-2H3,(H,32,37)
InChIKeyGUIRIRHEKZDULA-UHFFFAOYSA-N
XLogP3.67
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonyl)-2H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonyl)-2H-isoquinolin-1-one?
The IUPAC name of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonyl)-2H-isoquinolin-1-one (CID 178029057) is 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonyl)-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonyl)-2H-isoquinolin-1-one is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(C(=O)N3CC4C(C3)N4C)[nH]c(=O)c2cc1F.
What is the InChIKey of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonyl)-2H-isoquinolin-1-one?
The InChIKey is GUIRIRHEKZDULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2FN5O3/c1-13-25-14(5-16(28)8-18(25)29)3-4-35(13)24(36)10-31-20-6-15-7-21(32-26(37)17(15)9-19(20)30)27(38)34-11-22-23(12-34)33(22)2/h5-9,13,22-23,31H,3-4,10-12H2,1-2H3,(H,32,37).
What are the key properties of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonyl)-2H-isoquinolin-1-one?
6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonyl)-2H-isoquinolin-1-one has a molecular weight of 558.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 178029057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).