1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide

C25H20N2O4 — CID 166187306

IUPAC1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)NCC2)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C25H20N2O4/c28-23(27-19-8-6-15-10-11-26-24(29)21(15)14-19)17-7-9-20-18(12-17)13-22(31-25(20)30)16-4-2-1-3-5-16/h1-9,12,14,22H,10-11,13H2,(H,26,29)(H,27,28)
InChIKeyOKPGTMQYTBEDBZ-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.68
Rot. Bonds3

About 1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide

1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 166187306) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID166187306
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)NCC2)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C25H20N2O4/c28-23(27-19-8-6-15-10-11-26-24(29)21(15)14-19)17-7-9-20-18(12-17)13-22(31-25(20)30)16-4-2-1-3-5-16/h1-9,12,14,22H,10-11,13H2,(H,26,29)(H,27,28)
InChIKeyOKPGTMQYTBEDBZ-UHFFFAOYSA-N
XLogP3.68
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 4913378
(3R)-N-(2,3-dihydro-1H-inden-5-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 8023393
(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97315472
(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274281
1-oxo-3-phenyl-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-6-carboxamide
CID 4974011
N-[3-(methylcarbamoyl)phenyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18208642
ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 7150460
(3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 25396823
1-oxo-3-phenyl-N-(3-sulfamoylphenyl)-3,4-dihydroisochromene-6-carboxamide
CID 42920014
N-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 4906873
(3R)-N-(6-methoxy-3-pyridinyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 92519297
(3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97259994

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of 1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 166187306) is 1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for 1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for 1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide is O=C(Nc1ccc2c(c1)C(=O)NCC2)c1ccc2c(c1)CC(c1ccccc1)OC2=O.
What is the InChIKey of 1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is OKPGTMQYTBEDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c28-23(27-19-8-6-15-10-11-26-24(29)21(15)14-19)17-7-9-20-18(12-17)13-22(31-25(20)30)16-4-2-1-3-5-16/h1-9,12,14,22H,10-11,13H2,(H,26,29)(H,27,28).
What are the key properties of 1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 166187306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).