(4aR,10bR)-2,4a,5,10b-tetrahydro-1H-phenanthridin-6-one

C13H13NO — CID 138964484

IUPAC(4aR,10bR)-2,4a,5,10b-tetrahydro-1H-phenanthridin-6-one
SMILESO=C1N[C@@H]2C=CCC[C@@H]2c2ccccc21
InChIInChI=1S/C13H13NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-2,4-5,7-8,10,12H,3,6H2,(H,14,15)/t10-,12-/m1/s1
InChIKeyQZGAWOCVZAAUIL-ZYHUDNBSSA-N
MW199.25 g/mol
LogP2.23
Rot. Bonds

About (4aR,10bR)-2,4a,5,10b-tetrahydro-1H-phenanthridin-6-one

(4aR,10bR)-2,4a,5,10b-tetrahydro-1H-phenanthridin-6-one (PubChem CID 138964484) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is (4aR,10bR)-2,4a,5,10b-tetrahydro-1H-phenanthridin-6-one.

Molecular Properties

Compound Name(4aR,10bR)-2,4a,5,10b-tetrahydro-1H-phenanthridin-6-one
PubChem CID138964484
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name(4aR,10bR)-2,4a,5,10b-tetrahydro-1H-phenanthridin-6-one
SMILESO=C1N[C@@H]2C=CCC[C@@H]2c2ccccc21
InChIInChI=1S/C13H13NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-2,4-5,7-8,10,12H,3,6H2,(H,14,15)/t10-,12-/m1/s1
InChIKeyQZGAWOCVZAAUIL-ZYHUDNBSSA-N
XLogP2.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-2,4a,5,10b-tetrahydro-1H-phenanthridin-6-one?
The IUPAC name of (4aR,10bR)-2,4a,5,10b-tetrahydro-1H-phenanthridin-6-one (CID 138964484) is (4aR,10bR)-2,4a,5,10b-tetrahydro-1H-phenanthridin-6-one.
What is the SMILES notation for (4aR,10bR)-2,4a,5,10b-tetrahydro-1H-phenanthridin-6-one?
The canonical SMILES for (4aR,10bR)-2,4a,5,10b-tetrahydro-1H-phenanthridin-6-one is O=C1N[C@@H]2C=CCC[C@@H]2c2ccccc21.
What is the InChIKey of (4aR,10bR)-2,4a,5,10b-tetrahydro-1H-phenanthridin-6-one?
The InChIKey is QZGAWOCVZAAUIL-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H13NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-2,4-5,7-8,10,12H,3,6H2,(H,14,15)/t10-,12-/m1/s1.
What are the key properties of (4aR,10bR)-2,4a,5,10b-tetrahydro-1H-phenanthridin-6-one?
(4aR,10bR)-2,4a,5,10b-tetrahydro-1H-phenanthridin-6-one has a molecular weight of 199.25 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-2,4a,5,10b-tetrahydro-1H-phenanthridin-6-one is sourced from PubChem (CID 138964484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).