phenyl (4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinoline-8-carboxylate

C22H23NO3 — CID 22872085

IUPACphenyl (4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinoline-8-carboxylate
SMILESCN1C(=O)CC[C@]2(C)c3ccc(C(=O)Oc4ccccc4)cc3CC[C@@H]12
InChIInChI=1S/C22H23NO3/c1-22-13-12-20(24)23(2)19(22)11-9-15-14-16(8-10-18(15)22)21(25)26-17-6-4-3-5-7-17/h3-8,10,14,19H,9,11-13H2,1-2H3/t19-,22-/m1/s1
InChIKeyDYJKKISZLFBLDG-DENIHFKCSA-N
MW349.43 g/mol
LogP3.73
Rot. Bonds2

About phenyl (4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinoline-8-carboxylate

phenyl (4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinoline-8-carboxylate (PubChem CID 22872085) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is phenyl (4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinoline-8-carboxylate.

Molecular Properties

Compound Namephenyl (4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinoline-8-carboxylate
PubChem CID22872085
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Namephenyl (4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinoline-8-carboxylate
SMILESCN1C(=O)CC[C@]2(C)c3ccc(C(=O)Oc4ccccc4)cc3CC[C@@H]12
InChIInChI=1S/C22H23NO3/c1-22-13-12-20(24)23(2)19(22)11-9-15-14-16(8-10-18(15)22)21(25)26-17-6-4-3-5-7-17/h3-8,10,14,19H,9,11-13H2,1-2H3/t19-,22-/m1/s1
InChIKeyDYJKKISZLFBLDG-DENIHFKCSA-N
XLogP3.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl (4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinoline-8-carboxylate?
The IUPAC name of phenyl (4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinoline-8-carboxylate (CID 22872085) is phenyl (4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinoline-8-carboxylate.
What is the SMILES notation for phenyl (4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinoline-8-carboxylate?
The canonical SMILES for phenyl (4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinoline-8-carboxylate is CN1C(=O)CC[C@]2(C)c3ccc(C(=O)Oc4ccccc4)cc3CC[C@@H]12.
What is the InChIKey of phenyl (4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinoline-8-carboxylate?
The InChIKey is DYJKKISZLFBLDG-DENIHFKCSA-N. The full InChI is InChI=1S/C22H23NO3/c1-22-13-12-20(24)23(2)19(22)11-9-15-14-16(8-10-18(15)22)21(25)26-17-6-4-3-5-7-17/h3-8,10,14,19H,9,11-13H2,1-2H3/t19-,22-/m1/s1.
What are the key properties of phenyl (4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinoline-8-carboxylate?
phenyl (4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinoline-8-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinoline-8-carboxylate is sourced from PubChem (CID 22872085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).