3-benzyl-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-oxophthalazine-1-carboxamide

C28H27FN4O3 — CID 31085409

IUPAC3-benzyl-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-oxophthalazine-1-carboxamide
SMILESO=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C28H27FN4O3/c29-22-12-10-21(11-13-22)25(32-14-16-36-17-15-32)18-30-27(34)26-23-8-4-5-9-24(23)28(35)33(31-26)19-20-6-2-1-3-7-20/h1-13,25H,14-19H2,(H,30,34)/t25-/m0/s1
InChIKeyXLHWDKAGAAAKAM-VWLOTQADSA-N
MW486.55 g/mol
LogP3.39
Rot. Bonds7

About 3-benzyl-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-oxophthalazine-1-carboxamide

3-benzyl-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 31085409) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-benzyl-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-oxophthalazine-1-carboxamide
PubChem CID31085409
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name3-benzyl-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-oxophthalazine-1-carboxamide
SMILESO=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C28H27FN4O3/c29-22-12-10-21(11-13-22)25(32-14-16-36-17-15-32)18-30-27(34)26-23-8-4-5-9-24(23)28(35)33(31-26)19-20-6-2-1-3-7-20/h1-13,25H,14-19H2,(H,30,34)/t25-/m0/s1
InChIKeyXLHWDKAGAAAKAM-VWLOTQADSA-N
XLogP3.39
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4807578
3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide
CID 41094898
N-[2-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 51163264
3-benzyl-4-oxo-N-(2-pyrrolidin-1-ylbutyl)phthalazine-1-carboxamide
CID 43064928
1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)urea
CID 42890407
2-(4-fluorophenyl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
CID 30834749
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 42886342
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 43003526
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-cyclopropyl-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-phenylpyrazole-5-carboxamide
CID 31205411
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-methylindole-3-carboxamide
CID 29223882
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylsulfanylbenzamide
CID 2460009

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-oxophthalazine-1-carboxamide (CID 31085409) is 3-benzyl-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-oxophthalazine-1-carboxamide is O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is XLHWDKAGAAAKAM-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27FN4O3/c29-22-12-10-21(11-13-22)25(32-14-16-36-17-15-32)18-30-27(34)26-23-8-4-5-9-24(23)28(35)33(31-26)19-20-6-2-1-3-7-20/h1-13,25H,14-19H2,(H,30,34)/t25-/m0/s1.
What are the key properties of 3-benzyl-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 486.55 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 31085409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).