(4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one

C14H16N2O — CID 125477997

IUPAC(4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
SMILESO=C1NN=C(c2ccccc2)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C14H16N2O/c17-14-12-9-5-4-8-11(12)13(15-16-14)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,16,17)/t11-,12+/m1/s1
InChIKeyBFXQAJJEPCWXHB-NEPJUHHUSA-N
MW228.30 g/mol
LogP2.33
Rot. Bonds1

About (4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one

(4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one (PubChem CID 125477997) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is (4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name(4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
PubChem CID125477997
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name(4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
SMILESO=C1NN=C(c2ccccc2)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C14H16N2O/c17-14-12-9-5-4-8-11(12)13(15-16-14)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,16,17)/t11-,12+/m1/s1
InChIKeyBFXQAJJEPCWXHB-NEPJUHHUSA-N
XLogP2.33
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one
CID 66966167
(4aR,8aS)-4-(2-hydroxy-5-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 136704890
(1R,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646260
(1S,6R)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646259
(1S,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646261
(1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646032
(5S)-5-methyl-3-phenyl-4,5-dihydro-1H-pyridazin-6-one
CID 11159775
4-(methoxyiminomethyl)-3-phenyl-1,4-dihydropyrazol-5-one
CID 3780194
4-pentyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one
CID 70361402
1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole
CID 13153343
1-phenyl-6,8,9,9a-tetrahydro-3H-[1,3]thiazino[3,4-d][1,2,4]triazin-4-one
CID 66965420
3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride
CID 141446961

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
The IUPAC name of (4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one (CID 125477997) is (4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one.
What is the SMILES notation for (4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
The canonical SMILES for (4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one is O=C1NN=C(c2ccccc2)[C@@H]2CCCC[C@H]12.
What is the InChIKey of (4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
The InChIKey is BFXQAJJEPCWXHB-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H16N2O/c17-14-12-9-5-4-8-11(12)13(15-16-14)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,16,17)/t11-,12+/m1/s1.
What are the key properties of (4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
(4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one has a molecular weight of 228.30 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one is sourced from PubChem (CID 125477997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).