(NE)-N-[2-isoquinolin-3-yl-6-(2-methoxyethoxy)chromen-4-ylidene]hydroxylamine

C21H18N2O4 — CID 136503366

IUPAC(NE)-N-[2-isoquinolin-3-yl-6-(2-methoxyethoxy)chromen-4-ylidene]hydroxylamine
SMILESCOCCOc1ccc2oc(-c3cc4ccccc4cn3)c/c(=N\O)c2c1
InChIInChI=1S/C21H18N2O4/c1-25-8-9-26-16-6-7-20-17(11-16)18(23-24)12-21(27-20)19-10-14-4-2-3-5-15(14)13-22-19/h2-7,10-13,24H,8-9H2,1H3/b23-18+
InChIKeyBNKDOSFMNNDRCV-PTGBLXJZSA-N
MW362.39 g/mol
LogP3.96
Rot. Bonds5

About (NE)-N-[2-isoquinolin-3-yl-6-(2-methoxyethoxy)chromen-4-ylidene]hydroxylamine

(NE)-N-[2-isoquinolin-3-yl-6-(2-methoxyethoxy)chromen-4-ylidene]hydroxylamine (PubChem CID 136503366) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is (NE)-N-[2-isoquinolin-3-yl-6-(2-methoxyethoxy)chromen-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-isoquinolin-3-yl-6-(2-methoxyethoxy)chromen-4-ylidene]hydroxylamine
PubChem CID136503366
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name(NE)-N-[2-isoquinolin-3-yl-6-(2-methoxyethoxy)chromen-4-ylidene]hydroxylamine
SMILESCOCCOc1ccc2oc(-c3cc4ccccc4cn3)c/c(=N\O)c2c1
InChIInChI=1S/C21H18N2O4/c1-25-8-9-26-16-6-7-20-17(11-16)18(23-24)12-21(27-20)19-10-14-4-2-3-5-15(14)13-22-19/h2-7,10-13,24H,8-9H2,1H3/b23-18+
InChIKeyBNKDOSFMNNDRCV-PTGBLXJZSA-N
XLogP3.96
TPSA77.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-6-(2-methoxyethoxy)chromen-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-isoquinolin-3-yl-6-(2-methoxyethoxy)chromen-4-ylidene]hydroxylamine (CID 136503366) is (NE)-N-[2-isoquinolin-3-yl-6-(2-methoxyethoxy)chromen-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-isoquinolin-3-yl-6-(2-methoxyethoxy)chromen-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-isoquinolin-3-yl-6-(2-methoxyethoxy)chromen-4-ylidene]hydroxylamine is COCCOc1ccc2oc(-c3cc4ccccc4cn3)c/c(=N\O)c2c1.
What is the InChIKey of (NE)-N-[2-isoquinolin-3-yl-6-(2-methoxyethoxy)chromen-4-ylidene]hydroxylamine?
The InChIKey is BNKDOSFMNNDRCV-PTGBLXJZSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-25-8-9-26-16-6-7-20-17(11-16)18(23-24)12-21(27-20)19-10-14-4-2-3-5-15(14)13-22-19/h2-7,10-13,24H,8-9H2,1H3/b23-18+.
What are the key properties of (NE)-N-[2-isoquinolin-3-yl-6-(2-methoxyethoxy)chromen-4-ylidene]hydroxylamine?
(NE)-N-[2-isoquinolin-3-yl-6-(2-methoxyethoxy)chromen-4-ylidene]hydroxylamine has a molecular weight of 362.39 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-isoquinolin-3-yl-6-(2-methoxyethoxy)chromen-4-ylidene]hydroxylamine is sourced from PubChem (CID 136503366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).