(4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one

C13H15NO — CID 10750589

IUPAC(4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
SMILESO=C1CC[C@@H]2c3ccccc3CC[C@H]2N1
InChIInChI=1S/C13H15NO/c15-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)14-13/h1-4,11-12H,5-8H2,(H,14,15)/t11-,12-/m1/s1
InChIKeyBLWLGMNKDFKUHA-VXGBXAGGSA-N
MW201.27 g/mol
LogP2.00
Rot. Bonds

About (4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one

(4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one (PubChem CID 10750589) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is (4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
PubChem CID10750589
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name(4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
SMILESO=C1CC[C@@H]2c3ccccc3CC[C@H]2N1
InChIInChI=1S/C13H15NO/c15-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)14-13/h1-4,11-12H,5-8H2,(H,14,15)/t11-,12-/m1/s1
InChIKeyBLWLGMNKDFKUHA-VXGBXAGGSA-N
XLogP2.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of (4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one (CID 10750589) is (4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for (4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one is O=C1CC[C@@H]2c3ccccc3CC[C@H]2N1.
What is the InChIKey of (4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is BLWLGMNKDFKUHA-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H15NO/c15-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)14-13/h1-4,11-12H,5-8H2,(H,14,15)/t11-,12-/m1/s1.
What are the key properties of (4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one?
(4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 201.27 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 10750589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).