N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxochromene-3-carboxamide

C26H20N2O4 — CID 16943639

IUPACN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H20N2O4/c29-24(22-15-19-8-4-5-9-23(19)32-26(22)31)27-21-11-10-17-12-13-28(16-20(17)14-21)25(30)18-6-2-1-3-7-18/h1-11,14-15H,12-13,16H2,(H,27,29)
InChIKeyJYDRLRBWIHBEPW-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.24
Rot. Bonds3

About N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxochromene-3-carboxamide

N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxochromene-3-carboxamide (PubChem CID 16943639) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxochromene-3-carboxamide
PubChem CID16943639
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC NameN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H20N2O4/c29-24(22-15-19-8-4-5-9-23(19)32-26(22)31)27-21-11-10-17-12-13-28(16-20(17)14-21)25(30)18-6-2-1-3-7-18/h1-11,14-15H,12-13,16H2,(H,27,29)
InChIKeyJYDRLRBWIHBEPW-UHFFFAOYSA-N
XLogP4.24
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxochromene-3-carboxamide (CID 16943639) is N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxochromene-3-carboxamide is O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)c1cc2ccccc2oc1=O.
What is the InChIKey of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxochromene-3-carboxamide?
The InChIKey is JYDRLRBWIHBEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4/c29-24(22-15-19-8-4-5-9-23(19)32-26(22)31)27-21-11-10-17-12-13-28(16-20(17)14-21)25(30)18-6-2-1-3-7-18/h1-11,14-15H,12-13,16H2,(H,27,29).
What are the key properties of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxochromene-3-carboxamide?
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxochromene-3-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 16943639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).