(4aS)-2-ethyl-4,4a,5,6-tetrahydrobenzo[f]quinolizine-1,3-dione

C15H17NO2 — CID 71573718

IUPAC(4aS)-2-ethyl-4,4a,5,6-tetrahydrobenzo[f]quinolizine-1,3-dione
SMILESCCC1C(=O)C[C@@H]2CCc3ccccc3N2C1=O
InChIInChI=1S/C15H17NO2/c1-2-12-14(17)9-11-8-7-10-5-3-4-6-13(10)16(11)15(12)18/h3-6,11-12H,2,7-9H2,1H3/t11-,12?/m0/s1
InChIKeyFWDMPEUOPRVXAP-PXYINDEMSA-N
MW243.31 g/mol
LogP2.33
Rot. Bonds1

About (4aS)-2-ethyl-4,4a,5,6-tetrahydrobenzo[f]quinolizine-1,3-dione

(4aS)-2-ethyl-4,4a,5,6-tetrahydrobenzo[f]quinolizine-1,3-dione (PubChem CID 71573718) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (4aS)-2-ethyl-4,4a,5,6-tetrahydrobenzo[f]quinolizine-1,3-dione.

Molecular Properties

Compound Name(4aS)-2-ethyl-4,4a,5,6-tetrahydrobenzo[f]quinolizine-1,3-dione
PubChem CID71573718
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(4aS)-2-ethyl-4,4a,5,6-tetrahydrobenzo[f]quinolizine-1,3-dione
SMILESCCC1C(=O)C[C@@H]2CCc3ccccc3N2C1=O
InChIInChI=1S/C15H17NO2/c1-2-12-14(17)9-11-8-7-10-5-3-4-6-13(10)16(11)15(12)18/h3-6,11-12H,2,7-9H2,1H3/t11-,12?/m0/s1
InChIKeyFWDMPEUOPRVXAP-PXYINDEMSA-N
XLogP2.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(6aS)-5,6,6a,7-tetrahydroisoquinolino[2,3-a]quinolin-12-one
CID 7055655
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CID 58862212
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-one
CID 71259180
(12aR)-8-methoxy-9-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one
CID 158897089
3-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 140970245
(3R)-3-(2,3-dihydroindol-1-yl)cyclopentan-1-one
CID 102451637
2-cyclopropyl-3a,4-dihydroimidazo[1,5-a]indole-1,3-dione
CID 62699680
1-(2,3-dihydro-1H-inden-2-yl)-3-ethylpyrrolidin-2-one
CID 70672953
3-(ethylamino)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-2-one
CID 62306274
1-(1-ethylpiperidin-4-yl)-3H-indol-2-one
CID 71199047
1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-ethyl-3H-indol-2-one
CID 22558149
(6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one
CID 139043408

Frequently Asked Questions

What is the IUPAC name of (4aS)-2-ethyl-4,4a,5,6-tetrahydrobenzo[f]quinolizine-1,3-dione?
The IUPAC name of (4aS)-2-ethyl-4,4a,5,6-tetrahydrobenzo[f]quinolizine-1,3-dione (CID 71573718) is (4aS)-2-ethyl-4,4a,5,6-tetrahydrobenzo[f]quinolizine-1,3-dione.
What is the SMILES notation for (4aS)-2-ethyl-4,4a,5,6-tetrahydrobenzo[f]quinolizine-1,3-dione?
The canonical SMILES for (4aS)-2-ethyl-4,4a,5,6-tetrahydrobenzo[f]quinolizine-1,3-dione is CCC1C(=O)C[C@@H]2CCc3ccccc3N2C1=O.
What is the InChIKey of (4aS)-2-ethyl-4,4a,5,6-tetrahydrobenzo[f]quinolizine-1,3-dione?
The InChIKey is FWDMPEUOPRVXAP-PXYINDEMSA-N. The full InChI is InChI=1S/C15H17NO2/c1-2-12-14(17)9-11-8-7-10-5-3-4-6-13(10)16(11)15(12)18/h3-6,11-12H,2,7-9H2,1H3/t11-,12?/m0/s1.
What are the key properties of (4aS)-2-ethyl-4,4a,5,6-tetrahydrobenzo[f]quinolizine-1,3-dione?
(4aS)-2-ethyl-4,4a,5,6-tetrahydrobenzo[f]quinolizine-1,3-dione has a molecular weight of 243.31 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-2-ethyl-4,4a,5,6-tetrahydrobenzo[f]quinolizine-1,3-dione is sourced from PubChem (CID 71573718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).