(4aR,5S,7S)-7-hydroxy-7-methyl-3,5-diphenyl-4a,5,6,8-tetrahydrocinnolin-4-one

C21H20N2O2 — CID 95167388

IUPAC(4aR,5S,7S)-7-hydroxy-7-methyl-3,5-diphenyl-4a,5,6,8-tetrahydrocinnolin-4-one
SMILESC[C@@]1(O)CC2=NN=C(c3ccccc3)C(=O)[C@@H]2[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H20N2O2/c1-21(25)12-16(14-8-4-2-5-9-14)18-17(13-21)22-23-19(20(18)24)15-10-6-3-7-11-15/h2-11,16,18,25H,12-13H2,1H3/t16-,18-,21+/m1/s1
InChIKeyYKEXTNVFXAZJPB-BLIXFSHQSA-N
MW332.40 g/mol
LogP3.36
Rot. Bonds2

About (4aR,5S,7S)-7-hydroxy-7-methyl-3,5-diphenyl-4a,5,6,8-tetrahydrocinnolin-4-one

(4aR,5S,7S)-7-hydroxy-7-methyl-3,5-diphenyl-4a,5,6,8-tetrahydrocinnolin-4-one (PubChem CID 95167388) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (4aR,5S,7S)-7-hydroxy-7-methyl-3,5-diphenyl-4a,5,6,8-tetrahydrocinnolin-4-one.

Molecular Properties

Compound Name(4aR,5S,7S)-7-hydroxy-7-methyl-3,5-diphenyl-4a,5,6,8-tetrahydrocinnolin-4-one
PubChem CID95167388
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(4aR,5S,7S)-7-hydroxy-7-methyl-3,5-diphenyl-4a,5,6,8-tetrahydrocinnolin-4-one
SMILESC[C@@]1(O)CC2=NN=C(c3ccccc3)C(=O)[C@@H]2[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H20N2O2/c1-21(25)12-16(14-8-4-2-5-9-14)18-17(13-21)22-23-19(20(18)24)15-10-6-3-7-11-15/h2-11,16,18,25H,12-13H2,1H3/t16-,18-,21+/m1/s1
InChIKeyYKEXTNVFXAZJPB-BLIXFSHQSA-N
XLogP3.36
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,5S,7S)-7-hydroxy-7-methyl-3,5-diphenyl-4a,5,6,8-tetrahydrocinnolin-4-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,7S)-7-hydroxy-7-methyl-3,5-diphenyl-4a,5,6,8-tetrahydrocinnolin-4-one?
The IUPAC name of (4aR,5S,7S)-7-hydroxy-7-methyl-3,5-diphenyl-4a,5,6,8-tetrahydrocinnolin-4-one (CID 95167388) is (4aR,5S,7S)-7-hydroxy-7-methyl-3,5-diphenyl-4a,5,6,8-tetrahydrocinnolin-4-one.
What is the SMILES notation for (4aR,5S,7S)-7-hydroxy-7-methyl-3,5-diphenyl-4a,5,6,8-tetrahydrocinnolin-4-one?
The canonical SMILES for (4aR,5S,7S)-7-hydroxy-7-methyl-3,5-diphenyl-4a,5,6,8-tetrahydrocinnolin-4-one is C[C@@]1(O)CC2=NN=C(c3ccccc3)C(=O)[C@@H]2[C@@H](c2ccccc2)C1.
What is the InChIKey of (4aR,5S,7S)-7-hydroxy-7-methyl-3,5-diphenyl-4a,5,6,8-tetrahydrocinnolin-4-one?
The InChIKey is YKEXTNVFXAZJPB-BLIXFSHQSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-21(25)12-16(14-8-4-2-5-9-14)18-17(13-21)22-23-19(20(18)24)15-10-6-3-7-11-15/h2-11,16,18,25H,12-13H2,1H3/t16-,18-,21+/m1/s1.
What are the key properties of (4aR,5S,7S)-7-hydroxy-7-methyl-3,5-diphenyl-4a,5,6,8-tetrahydrocinnolin-4-one?
(4aR,5S,7S)-7-hydroxy-7-methyl-3,5-diphenyl-4a,5,6,8-tetrahydrocinnolin-4-one has a molecular weight of 332.40 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,7S)-7-hydroxy-7-methyl-3,5-diphenyl-4a,5,6,8-tetrahydrocinnolin-4-one is sourced from PubChem (CID 95167388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).