4-oxo-3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)phthalazine-1-carboxamide

C20H21N3O3 — CID 86923869

IUPAC4-oxo-3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)phthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)NC2CCCc3occc32)c2ccccc2c1=O
InChIInChI=1S/C20H21N3O3/c1-12(2)23-20(25)14-7-4-3-6-13(14)18(22-23)19(24)21-16-8-5-9-17-15(16)10-11-26-17/h3-4,6-7,10-12,16H,5,8-9H2,1-2H3,(H,21,24)
InChIKeyDZQNROKHLNXDRK-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.38
Rot. Bonds3

About 4-oxo-3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)phthalazine-1-carboxamide

4-oxo-3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)phthalazine-1-carboxamide (PubChem CID 86923869) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-oxo-3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)phthalazine-1-carboxamide
PubChem CID86923869
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name4-oxo-3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)phthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)NC2CCCc3occc32)c2ccccc2c1=O
InChIInChI=1S/C20H21N3O3/c1-12(2)23-20(25)14-7-4-3-6-13(14)18(22-23)19(24)21-16-8-5-9-17-15(16)10-11-26-17/h3-4,6-7,10-12,16H,5,8-9H2,1-2H3,(H,21,24)
InChIKeyDZQNROKHLNXDRK-UHFFFAOYSA-N
XLogP3.38
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-oxo-3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)phthalazine-1-carboxamide with MolForge

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Related Compounds

3-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]phthalazine-1-carboxamide
CID 2677362
2,5,6-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyridazine-4-carboxamide
CID 75370547
2-methylsulfanyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 42949896
(2S)-2-amino-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)propanamide
CID 61274318
N'-(3-cyclopentylpropanoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 26874862
3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide
CID 98287911
3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2-oxazole-5-carboxamide
CID 71931313
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
N-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 87011272
6-chloro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyridine-2-carboxamide
CID 62233683
3-methyl-4-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]phthalazine-1-carboxamide
CID 99755073
(2-methoxycarbonylfuran-3-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55459050

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)phthalazine-1-carboxamide (CID 86923869) is 4-oxo-3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)phthalazine-1-carboxamide is CC(C)n1nc(C(=O)NC2CCCc3occc32)c2ccccc2c1=O.
What is the InChIKey of 4-oxo-3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)phthalazine-1-carboxamide?
The InChIKey is DZQNROKHLNXDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12(2)23-20(25)14-7-4-3-6-13(14)18(22-23)19(24)21-16-8-5-9-17-15(16)10-11-26-17/h3-4,6-7,10-12,16H,5,8-9H2,1-2H3,(H,21,24).
What are the key properties of 4-oxo-3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)phthalazine-1-carboxamide?
4-oxo-3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)phthalazine-1-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)phthalazine-1-carboxamide is sourced from PubChem (CID 86923869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).