4-[(4-chlorophenyl)methyl]-5,6,7,8-tetradeuterio-2-[1-(1,1-dideuterioethyl)azepan-4-yl]phthalazin-1-one

C23H26ClN3O — CID 59351094

IUPAC4-[(4-chlorophenyl)methyl]-5,6,7,8-tetradeuterio-2-[1-(1,1-dideuterioethyl)azepan-4-yl]phthalazin-1-one
SMILES[2H]c1c([2H])c([2H])c2c(=O)n(C3CCCN(C([2H])([2H])C)CC3)nc(Cc3ccc(Cl)cc3)c2c1[2H]
InChIInChI=1S/C23H26ClN3O/c1-2-26-14-5-6-19(13-15-26)27-23(28)21-8-4-3-7-20(21)22(25-27)16-17-9-11-18(24)12-10-17/h3-4,7-12,19H,2,5-6,13-16H2,1H3/i2D2,3D,4D,7D,8D
InChIKeyVYRFCOOZBWJAQD-FOUSJDSTSA-N
MW401.97 g/mol
LogP4.69
Rot. Bonds4

About 4-[(4-chlorophenyl)methyl]-5,6,7,8-tetradeuterio-2-[1-(1,1-dideuterioethyl)azepan-4-yl]phthalazin-1-one

4-[(4-chlorophenyl)methyl]-5,6,7,8-tetradeuterio-2-[1-(1,1-dideuterioethyl)azepan-4-yl]phthalazin-1-one (PubChem CID 59351094) has the molecular formula C23H26ClN3O and a molecular weight of 401.97 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-5,6,7,8-tetradeuterio-2-[1-(1,1-dideuterioethyl)azepan-4-yl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-5,6,7,8-tetradeuterio-2-[1-(1,1-dideuterioethyl)azepan-4-yl]phthalazin-1-one
PubChem CID59351094
Molecular FormulaC23H26ClN3O
Molecular Weight401.97 g/mol
Exact Mass401.21
IUPAC Name4-[(4-chlorophenyl)methyl]-5,6,7,8-tetradeuterio-2-[1-(1,1-dideuterioethyl)azepan-4-yl]phthalazin-1-one
SMILES[2H]c1c([2H])c([2H])c2c(=O)n(C3CCCN(C([2H])([2H])C)CC3)nc(Cc3ccc(Cl)cc3)c2c1[2H]
InChIInChI=1S/C23H26ClN3O/c1-2-26-14-5-6-19(13-15-26)27-23(28)21-8-4-3-7-20(21)22(25-27)16-17-9-11-18(24)12-10-17/h3-4,7-12,19H,2,5-6,13-16H2,1H3/i2D2,3D,4D,7D,8D
InChIKeyVYRFCOOZBWJAQD-FOUSJDSTSA-N
XLogP4.69
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.97
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-5,6,7,8-tetradeuterio-2-[1-(1,1-dideuterioethyl)azepan-4-yl]phthalazin-1-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-5,6,7,8-tetradeuterio-2-[1-(1,1-dideuterioethyl)azepan-4-yl]phthalazin-1-one (CID 59351094) is 4-[(4-chlorophenyl)methyl]-5,6,7,8-tetradeuterio-2-[1-(1,1-dideuterioethyl)azepan-4-yl]phthalazin-1-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-5,6,7,8-tetradeuterio-2-[1-(1,1-dideuterioethyl)azepan-4-yl]phthalazin-1-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-5,6,7,8-tetradeuterio-2-[1-(1,1-dideuterioethyl)azepan-4-yl]phthalazin-1-one is [2H]c1c([2H])c([2H])c2c(=O)n(C3CCCN(C([2H])([2H])C)CC3)nc(Cc3ccc(Cl)cc3)c2c1[2H].
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-5,6,7,8-tetradeuterio-2-[1-(1,1-dideuterioethyl)azepan-4-yl]phthalazin-1-one?
The InChIKey is VYRFCOOZBWJAQD-FOUSJDSTSA-N. The full InChI is InChI=1S/C23H26ClN3O/c1-2-26-14-5-6-19(13-15-26)27-23(28)21-8-4-3-7-20(21)22(25-27)16-17-9-11-18(24)12-10-17/h3-4,7-12,19H,2,5-6,13-16H2,1H3/i2D2,3D,4D,7D,8D.
What are the key properties of 4-[(4-chlorophenyl)methyl]-5,6,7,8-tetradeuterio-2-[1-(1,1-dideuterioethyl)azepan-4-yl]phthalazin-1-one?
4-[(4-chlorophenyl)methyl]-5,6,7,8-tetradeuterio-2-[1-(1,1-dideuterioethyl)azepan-4-yl]phthalazin-1-one has a molecular weight of 401.97 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-5,6,7,8-tetradeuterio-2-[1-(1,1-dideuterioethyl)azepan-4-yl]phthalazin-1-one is sourced from PubChem (CID 59351094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).