(3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[(5-nitrofuran-2-yl)methyl]-1,4-dihydroisoquinolin-7-ol

C18H20N3O7P — CID 23928210

IUPAC(3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[(5-nitrofuran-2-yl)methyl]-1,4-dihydroisoquinolin-7-ol
SMILESC=CC1c2cc(O)ccc2C/C(=N/P(=O)(OC)OC)N1Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H20N3O7P/c1-4-16-15-10-13(22)6-5-12(15)9-17(19-29(25,26-2)27-3)20(16)11-14-7-8-18(28-14)21(23)24/h4-8,10,16,22H,1,9,11H2,2-3H3/b19-17-
InChIKeyNTCAOQANZQFENV-ZPHPHTNESA-N
MW421.35 g/mol
LogP3.98
Rot. Bonds7

About (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[(5-nitrofuran-2-yl)methyl]-1,4-dihydroisoquinolin-7-ol

(3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[(5-nitrofuran-2-yl)methyl]-1,4-dihydroisoquinolin-7-ol (PubChem CID 23928210) has the molecular formula C18H20N3O7P and a molecular weight of 421.35 g/mol. Its IUPAC name is (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[(5-nitrofuran-2-yl)methyl]-1,4-dihydroisoquinolin-7-ol.

Molecular Properties

Compound Name(3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[(5-nitrofuran-2-yl)methyl]-1,4-dihydroisoquinolin-7-ol
PubChem CID23928210
Molecular FormulaC18H20N3O7P
Molecular Weight421.35 g/mol
Exact Mass421.10
IUPAC Name(3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[(5-nitrofuran-2-yl)methyl]-1,4-dihydroisoquinolin-7-ol
SMILESC=CC1c2cc(O)ccc2C/C(=N/P(=O)(OC)OC)N1Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H20N3O7P/c1-4-16-15-10-13(22)6-5-12(15)9-17(19-29(25,26-2)27-3)20(16)11-14-7-8-18(28-14)21(23)24/h4-8,10,16,22H,1,9,11H2,2-3H3/b19-17-
InChIKeyNTCAOQANZQFENV-ZPHPHTNESA-N
XLogP3.98
TPSA127.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[(5-nitrofuran-2-yl)methyl]-1,4-dihydroisoquinolin-7-ol?
The IUPAC name of (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[(5-nitrofuran-2-yl)methyl]-1,4-dihydroisoquinolin-7-ol (CID 23928210) is (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[(5-nitrofuran-2-yl)methyl]-1,4-dihydroisoquinolin-7-ol.
What is the SMILES notation for (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[(5-nitrofuran-2-yl)methyl]-1,4-dihydroisoquinolin-7-ol?
The canonical SMILES for (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[(5-nitrofuran-2-yl)methyl]-1,4-dihydroisoquinolin-7-ol is C=CC1c2cc(O)ccc2C/C(=N/P(=O)(OC)OC)N1Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[(5-nitrofuran-2-yl)methyl]-1,4-dihydroisoquinolin-7-ol?
The InChIKey is NTCAOQANZQFENV-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H20N3O7P/c1-4-16-15-10-13(22)6-5-12(15)9-17(19-29(25,26-2)27-3)20(16)11-14-7-8-18(28-14)21(23)24/h4-8,10,16,22H,1,9,11H2,2-3H3/b19-17-.
What are the key properties of (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[(5-nitrofuran-2-yl)methyl]-1,4-dihydroisoquinolin-7-ol?
(3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[(5-nitrofuran-2-yl)methyl]-1,4-dihydroisoquinolin-7-ol has a molecular weight of 421.35 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[(5-nitrofuran-2-yl)methyl]-1,4-dihydroisoquinolin-7-ol is sourced from PubChem (CID 23928210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).