(NE)-N-[2-isoquinolin-3-yl-7-(2-phenylethyl)chromen-4-ylidene]hydroxylamine

C26H20N2O2 — CID 136503361

IUPAC(NE)-N-[2-isoquinolin-3-yl-7-(2-phenylethyl)chromen-4-ylidene]hydroxylamine
SMILESO/N=c1\cc(-c2cc3ccccc3cn2)oc2cc(CCc3ccccc3)ccc12
InChIInChI=1S/C26H20N2O2/c29-28-23-16-26(24-15-20-8-4-5-9-21(20)17-27-24)30-25-14-19(12-13-22(23)25)11-10-18-6-2-1-3-7-18/h1-9,12-17,29H,10-11H2/b28-23+
InChIKeyQREADFCBKOHQEP-WEMUOSSPSA-N
MW392.46 g/mol
LogP5.72
Rot. Bonds4

About (NE)-N-[2-isoquinolin-3-yl-7-(2-phenylethyl)chromen-4-ylidene]hydroxylamine

(NE)-N-[2-isoquinolin-3-yl-7-(2-phenylethyl)chromen-4-ylidene]hydroxylamine (PubChem CID 136503361) has the molecular formula C26H20N2O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is (NE)-N-[2-isoquinolin-3-yl-7-(2-phenylethyl)chromen-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-isoquinolin-3-yl-7-(2-phenylethyl)chromen-4-ylidene]hydroxylamine
PubChem CID136503361
Molecular FormulaC26H20N2O2
Molecular Weight392.46 g/mol
Exact Mass392.15
IUPAC Name(NE)-N-[2-isoquinolin-3-yl-7-(2-phenylethyl)chromen-4-ylidene]hydroxylamine
SMILESO/N=c1\cc(-c2cc3ccccc3cn2)oc2cc(CCc3ccccc3)ccc12
InChIInChI=1S/C26H20N2O2/c29-28-23-16-26(24-15-20-8-4-5-9-21(20)17-27-24)30-25-14-19(12-13-22(23)25)11-10-18-6-2-1-3-7-18/h1-9,12-17,29H,10-11H2/b28-23+
InChIKeyQREADFCBKOHQEP-WEMUOSSPSA-N
XLogP5.72
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-isoquinolin-3-yl-7-(2-phenylethyl)chromen-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-isoquinolin-3-yl-7-(2-phenylethyl)chromen-4-ylidene]hydroxylamine (CID 136503361) is (NE)-N-[2-isoquinolin-3-yl-7-(2-phenylethyl)chromen-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-isoquinolin-3-yl-7-(2-phenylethyl)chromen-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-isoquinolin-3-yl-7-(2-phenylethyl)chromen-4-ylidene]hydroxylamine is O/N=c1\cc(-c2cc3ccccc3cn2)oc2cc(CCc3ccccc3)ccc12.
What is the InChIKey of (NE)-N-[2-isoquinolin-3-yl-7-(2-phenylethyl)chromen-4-ylidene]hydroxylamine?
The InChIKey is QREADFCBKOHQEP-WEMUOSSPSA-N. The full InChI is InChI=1S/C26H20N2O2/c29-28-23-16-26(24-15-20-8-4-5-9-21(20)17-27-24)30-25-14-19(12-13-22(23)25)11-10-18-6-2-1-3-7-18/h1-9,12-17,29H,10-11H2/b28-23+.
What are the key properties of (NE)-N-[2-isoquinolin-3-yl-7-(2-phenylethyl)chromen-4-ylidene]hydroxylamine?
(NE)-N-[2-isoquinolin-3-yl-7-(2-phenylethyl)chromen-4-ylidene]hydroxylamine has a molecular weight of 392.46 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-isoquinolin-3-yl-7-(2-phenylethyl)chromen-4-ylidene]hydroxylamine is sourced from PubChem (CID 136503361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).