2-[(3S,4S)-3,4-diphenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one

C25H18N2O2 — CID 7060112

IUPAC2-[(3S,4S)-3,4-diphenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one
SMILESO=C1C(C2=C[C@@H](c3ccccc3)[C@@H](c3ccccc3)N=N2)=C(O)c2ccccc21
InChIInChI=1S/C25H18N2O2/c28-24-18-13-7-8-14-19(18)25(29)22(24)21-15-20(16-9-3-1-4-10-16)23(27-26-21)17-11-5-2-6-12-17/h1-15,20,23,28H/t20-,23+/m0/s1
InChIKeyVSAUJSUYATWWSJ-NZQKXSOJSA-N
MW378.43 g/mol
LogP6.03
Rot. Bonds3

About 2-[(3S,4S)-3,4-diphenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one

2-[(3S,4S)-3,4-diphenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one (PubChem CID 7060112) has the molecular formula C25H18N2O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[(3S,4S)-3,4-diphenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[(3S,4S)-3,4-diphenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one
PubChem CID7060112
Molecular FormulaC25H18N2O2
Molecular Weight378.43 g/mol
Exact Mass378.14
IUPAC Name2-[(3S,4S)-3,4-diphenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one
SMILESO=C1C(C2=C[C@@H](c3ccccc3)[C@@H](c3ccccc3)N=N2)=C(O)c2ccccc21
InChIInChI=1S/C25H18N2O2/c28-24-18-13-7-8-14-19(18)25(29)22(24)21-15-20(16-9-3-1-4-10-16)23(27-26-21)17-11-5-2-6-12-17/h1-15,20,23,28H/t20-,23+/m0/s1
InChIKeyVSAUJSUYATWWSJ-NZQKXSOJSA-N
XLogP6.03
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3,4-diphenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[(3S,4S)-3,4-diphenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one (CID 7060112) is 2-[(3S,4S)-3,4-diphenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[(3S,4S)-3,4-diphenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[(3S,4S)-3,4-diphenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one is O=C1C(C2=C[C@@H](c3ccccc3)[C@@H](c3ccccc3)N=N2)=C(O)c2ccccc21.
What is the InChIKey of 2-[(3S,4S)-3,4-diphenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one?
The InChIKey is VSAUJSUYATWWSJ-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H18N2O2/c28-24-18-13-7-8-14-19(18)25(29)22(24)21-15-20(16-9-3-1-4-10-16)23(27-26-21)17-11-5-2-6-12-17/h1-15,20,23,28H/t20-,23+/m0/s1.
What are the key properties of 2-[(3S,4S)-3,4-diphenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one?
2-[(3S,4S)-3,4-diphenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one has a molecular weight of 378.43 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3,4-diphenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one is sourced from PubChem (CID 7060112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).