7-bromo-2-ethyl-6-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3-dioxoisoindole-5-carbonitrile

C23H22BrN5O3 — CID 118231059

IUPAC7-bromo-2-ethyl-6-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3-dioxoisoindole-5-carbonitrile
SMILESCCN1C(=O)c2cc(C#N)c(/N=N/c3ccc4c(c3)CCCN4CCOC)c(Br)c2C1=O
InChIInChI=1S/C23H22BrN5O3/c1-3-29-22(30)17-12-15(13-25)21(20(24)19(17)23(29)31)27-26-16-6-7-18-14(11-16)5-4-8-28(18)9-10-32-2/h6-7,11-12H,3-5,8-10H2,1-2H3/b27-26+
InChIKeyFPGVVNZEVTYJCJ-CYYJNZCTSA-N
MW496.37 g/mol
LogP4.75
Rot. Bonds6

About 7-bromo-2-ethyl-6-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3-dioxoisoindole-5-carbonitrile

7-bromo-2-ethyl-6-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3-dioxoisoindole-5-carbonitrile (PubChem CID 118231059) has the molecular formula C23H22BrN5O3 and a molecular weight of 496.37 g/mol. Its IUPAC name is 7-bromo-2-ethyl-6-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3-dioxoisoindole-5-carbonitrile.

Molecular Properties

Compound Name7-bromo-2-ethyl-6-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3-dioxoisoindole-5-carbonitrile
PubChem CID118231059
Molecular FormulaC23H22BrN5O3
Molecular Weight496.37 g/mol
Exact Mass495.09
IUPAC Name7-bromo-2-ethyl-6-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3-dioxoisoindole-5-carbonitrile
SMILESCCN1C(=O)c2cc(C#N)c(/N=N/c3ccc4c(c3)CCCN4CCOC)c(Br)c2C1=O
InChIInChI=1S/C23H22BrN5O3/c1-3-29-22(30)17-12-15(13-25)21(20(24)19(17)23(29)31)27-26-16-6-7-18-14(11-16)5-4-8-28(18)9-10-32-2/h6-7,11-12H,3-5,8-10H2,1-2H3/b27-26+
InChIKeyFPGVVNZEVTYJCJ-CYYJNZCTSA-N
XLogP4.75
TPSA98.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-ethyl-6-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3-dioxoisoindole-5-carbonitrile?
The IUPAC name of 7-bromo-2-ethyl-6-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3-dioxoisoindole-5-carbonitrile (CID 118231059) is 7-bromo-2-ethyl-6-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3-dioxoisoindole-5-carbonitrile.
What is the SMILES notation for 7-bromo-2-ethyl-6-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3-dioxoisoindole-5-carbonitrile?
The canonical SMILES for 7-bromo-2-ethyl-6-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3-dioxoisoindole-5-carbonitrile is CCN1C(=O)c2cc(C#N)c(/N=N/c3ccc4c(c3)CCCN4CCOC)c(Br)c2C1=O.
What is the InChIKey of 7-bromo-2-ethyl-6-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3-dioxoisoindole-5-carbonitrile?
The InChIKey is FPGVVNZEVTYJCJ-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H22BrN5O3/c1-3-29-22(30)17-12-15(13-25)21(20(24)19(17)23(29)31)27-26-16-6-7-18-14(11-16)5-4-8-28(18)9-10-32-2/h6-7,11-12H,3-5,8-10H2,1-2H3/b27-26+.
What are the key properties of 7-bromo-2-ethyl-6-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3-dioxoisoindole-5-carbonitrile?
7-bromo-2-ethyl-6-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3-dioxoisoindole-5-carbonitrile has a molecular weight of 496.37 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-ethyl-6-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3-dioxoisoindole-5-carbonitrile is sourced from PubChem (CID 118231059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).