3-amino-2-(2-methoxyphenyl)-7-nitro-4-phenylisoquinolin-1-one

C22H17N3O4 — CID 1423483

IUPAC3-amino-2-(2-methoxyphenyl)-7-nitro-4-phenylisoquinolin-1-one
SMILESCOc1ccccc1-n1c(N)c(-c2ccccc2)c2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C22H17N3O4/c1-29-19-10-6-5-9-18(19)24-21(23)20(14-7-3-2-4-8-14)16-12-11-15(25(27)28)13-17(16)22(24)26/h2-13H,23H2,1H3
InChIKeyJSIBRLGTUYEQTO-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.16
Rot. Bonds4

About 3-amino-2-(2-methoxyphenyl)-7-nitro-4-phenylisoquinolin-1-one

3-amino-2-(2-methoxyphenyl)-7-nitro-4-phenylisoquinolin-1-one (PubChem CID 1423483) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-amino-2-(2-methoxyphenyl)-7-nitro-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-amino-2-(2-methoxyphenyl)-7-nitro-4-phenylisoquinolin-1-one
PubChem CID1423483
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name3-amino-2-(2-methoxyphenyl)-7-nitro-4-phenylisoquinolin-1-one
SMILESCOc1ccccc1-n1c(N)c(-c2ccccc2)c2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C22H17N3O4/c1-29-19-10-6-5-9-18(19)24-21(23)20(14-7-3-2-4-8-14)16-12-11-15(25(27)28)13-17(16)22(24)26/h2-13H,23H2,1H3
InChIKeyJSIBRLGTUYEQTO-UHFFFAOYSA-N
XLogP4.16
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-7-nitro-2,4-diphenylisoquinolin-1-one
CID 15696009
aniline;2-methoxy-4-nitroaniline
CID 154966148
6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 2981193
(2-methoxyphenyl)-(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
CID 71148615
3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile
CID 736911
3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 5135666
5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 137074553
3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one
CID 7963162
6-(3-aminopropyl)-8-hydroxy-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione
CID 118735572
2-methoxy-1-(2-methoxy-6-nitronaphthalen-1-yl)-6-nitronaphthalene
CID 71347660
3-(2-methyl-4-nitrophenyl)-2-phenylquinazolin-4-one
CID 1107668
1-(2-methoxyphenyl)-3-(4-nitrophenyl)pyrazole
CID 135064921

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-methoxyphenyl)-7-nitro-4-phenylisoquinolin-1-one?
The IUPAC name of 3-amino-2-(2-methoxyphenyl)-7-nitro-4-phenylisoquinolin-1-one (CID 1423483) is 3-amino-2-(2-methoxyphenyl)-7-nitro-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-amino-2-(2-methoxyphenyl)-7-nitro-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-amino-2-(2-methoxyphenyl)-7-nitro-4-phenylisoquinolin-1-one is COc1ccccc1-n1c(N)c(-c2ccccc2)c2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 3-amino-2-(2-methoxyphenyl)-7-nitro-4-phenylisoquinolin-1-one?
The InChIKey is JSIBRLGTUYEQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-29-19-10-6-5-9-18(19)24-21(23)20(14-7-3-2-4-8-14)16-12-11-15(25(27)28)13-17(16)22(24)26/h2-13H,23H2,1H3.
What are the key properties of 3-amino-2-(2-methoxyphenyl)-7-nitro-4-phenylisoquinolin-1-one?
3-amino-2-(2-methoxyphenyl)-7-nitro-4-phenylisoquinolin-1-one has a molecular weight of 387.40 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-methoxyphenyl)-7-nitro-4-phenylisoquinolin-1-one is sourced from PubChem (CID 1423483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).