8-benzhydryl-3,4-dihydroxy-6-(1,1,1-trifluoropropan-2-yl)-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one

C23H22F3N3O3 — CID 146190353

IUPAC8-benzhydryl-3,4-dihydroxy-6-(1,1,1-trifluoropropan-2-yl)-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one
SMILESCC(N1CC(C(c2ccccc2)c2ccccc2)N2N=CC(O)C(O)=C2C1=O)C(F)(F)F
InChIInChI=1S/C23H22F3N3O3/c1-14(23(24,25)26)28-13-17(29-20(22(28)32)21(31)18(30)12-27-29)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,14,17-19,30-31H,13H2,1H3
InChIKeyKKSWDYSQDAPEKX-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.41
Rot. Bonds4

About 8-benzhydryl-3,4-dihydroxy-6-(1,1,1-trifluoropropan-2-yl)-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one

8-benzhydryl-3,4-dihydroxy-6-(1,1,1-trifluoropropan-2-yl)-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one (PubChem CID 146190353) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 8-benzhydryl-3,4-dihydroxy-6-(1,1,1-trifluoropropan-2-yl)-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one.

Molecular Properties

Compound Name8-benzhydryl-3,4-dihydroxy-6-(1,1,1-trifluoropropan-2-yl)-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one
PubChem CID146190353
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name8-benzhydryl-3,4-dihydroxy-6-(1,1,1-trifluoropropan-2-yl)-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one
SMILESCC(N1CC(C(c2ccccc2)c2ccccc2)N2N=CC(O)C(O)=C2C1=O)C(F)(F)F
InChIInChI=1S/C23H22F3N3O3/c1-14(23(24,25)26)28-13-17(29-20(22(28)32)21(31)18(30)12-27-29)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,14,17-19,30-31H,13H2,1H3
InChIKeyKKSWDYSQDAPEKX-UHFFFAOYSA-N
XLogP3.41
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-benzhydryl-3,4-dihydroxy-6-propyl-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one
CID 156512383
8-[(3-chlorophenyl)-(3-methylphenyl)methyl]-6-ethyl-3,4-dihydroxy-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one
CID 154977705
(5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one
CID 140875568
5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
CID 134484288
4-benzhydryl-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 77298139
(4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 129096699
(2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile
CID 129079872
methyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate
CID 129095959
4-(hydroxymethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-2-one
CID 168661728
4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(1-phenylethyl)piperazin-2-one
CID 25271480
2-benzhydryl-6,7-dihydroxy-13-oxa-1,3,10-triazatricyclo[8.5.0.03,8]pentadeca-4,7-dien-9-one
CID 139402449
(2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide
CID 152980646

Frequently Asked Questions

What is the IUPAC name of 8-benzhydryl-3,4-dihydroxy-6-(1,1,1-trifluoropropan-2-yl)-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one?
The IUPAC name of 8-benzhydryl-3,4-dihydroxy-6-(1,1,1-trifluoropropan-2-yl)-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one (CID 146190353) is 8-benzhydryl-3,4-dihydroxy-6-(1,1,1-trifluoropropan-2-yl)-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one.
What is the SMILES notation for 8-benzhydryl-3,4-dihydroxy-6-(1,1,1-trifluoropropan-2-yl)-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one?
The canonical SMILES for 8-benzhydryl-3,4-dihydroxy-6-(1,1,1-trifluoropropan-2-yl)-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one is CC(N1CC(C(c2ccccc2)c2ccccc2)N2N=CC(O)C(O)=C2C1=O)C(F)(F)F.
What is the InChIKey of 8-benzhydryl-3,4-dihydroxy-6-(1,1,1-trifluoropropan-2-yl)-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one?
The InChIKey is KKSWDYSQDAPEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-14(23(24,25)26)28-13-17(29-20(22(28)32)21(31)18(30)12-27-29)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,14,17-19,30-31H,13H2,1H3.
What are the key properties of 8-benzhydryl-3,4-dihydroxy-6-(1,1,1-trifluoropropan-2-yl)-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one?
8-benzhydryl-3,4-dihydroxy-6-(1,1,1-trifluoropropan-2-yl)-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one has a molecular weight of 445.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzhydryl-3,4-dihydroxy-6-(1,1,1-trifluoropropan-2-yl)-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one is sourced from PubChem (CID 146190353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).