N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methoxy-1-oxophthalazin-2-yl)acetamide

C22H23N3O4 — CID 51592399

IUPACN-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methoxy-1-oxophthalazin-2-yl)acetamide
SMILESCOc1nn(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCO3)c(=O)c2ccccc12
InChIInChI=1S/C22H23N3O4/c1-14(15-9-10-19-16(12-15)6-5-11-29-19)23-20(26)13-25-22(27)18-8-4-3-7-17(18)21(24-25)28-2/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyBUVAQDPUYQLGBS-AWEZNQCLSA-N
MW393.44 g/mol
LogP2.61
Rot. Bonds5

About N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methoxy-1-oxophthalazin-2-yl)acetamide

N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methoxy-1-oxophthalazin-2-yl)acetamide (PubChem CID 51592399) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methoxy-1-oxophthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methoxy-1-oxophthalazin-2-yl)acetamide
PubChem CID51592399
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methoxy-1-oxophthalazin-2-yl)acetamide
SMILESCOc1nn(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCO3)c(=O)c2ccccc12
InChIInChI=1S/C22H23N3O4/c1-14(15-9-10-19-16(12-15)6-5-11-29-19)23-20(26)13-25-22(27)18-8-4-3-7-17(18)21(24-25)28-2/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyBUVAQDPUYQLGBS-AWEZNQCLSA-N
XLogP2.61
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-imidazol-1-ylacetamide
CID 92582479
N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-imidazol-1-ylacetamide
CID 92582478
N-[1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methyltriazol-1-yl)acetamide
CID 46971557
N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methyltriazol-1-yl)acetamide
CID 51587150
N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 51592387
N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-(4-methoxy-1-oxophthalazin-2-yl)acetamide
CID 51597569
2-(4-methoxy-1-oxophthalazin-2-yl)-N-(1-methylcyclobutyl)acetamide
CID 46971133
3-(benzotriazol-1-yl)-N-[1-(3,4-dihydro-2H-chromen-6-yl)ethyl]butanamide
CID 46957009
N-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(1-methylindazol-3-yl)acetamide
CID 136587134
N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-3-pyridin-4-ylpropanamide
CID 51592382
N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-3-pyridin-4-ylpropanamide
CID 51592381
2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)-N-(1-phenylethyl)acetamide
CID 75465727

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methoxy-1-oxophthalazin-2-yl)acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methoxy-1-oxophthalazin-2-yl)acetamide (CID 51592399) is N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methoxy-1-oxophthalazin-2-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methoxy-1-oxophthalazin-2-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methoxy-1-oxophthalazin-2-yl)acetamide is COc1nn(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCO3)c(=O)c2ccccc12.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methoxy-1-oxophthalazin-2-yl)acetamide?
The InChIKey is BUVAQDPUYQLGBS-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14(15-9-10-19-16(12-15)6-5-11-29-19)23-20(26)13-25-22(27)18-8-4-3-7-17(18)21(24-25)28-2/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3,(H,23,26)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methoxy-1-oxophthalazin-2-yl)acetamide?
N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methoxy-1-oxophthalazin-2-yl)acetamide has a molecular weight of 393.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methoxy-1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 51592399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).