(4R,11bS)-9-chloro-4-propyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

C16H20ClNO — CID 102199591

IUPAC(4R,11bS)-9-chloro-4-propyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
SMILESCCC[C@@H]1CC(=O)C[C@H]2c3ccc(Cl)cc3CCN12
InChIInChI=1S/C16H20ClNO/c1-2-3-13-9-14(19)10-16-15-5-4-12(17)8-11(15)6-7-18(13)16/h4-5,8,13,16H,2-3,6-7,9-10H2,1H3/t13-,16+/m1/s1
InChIKeyIIIYGEIHFXBCAE-CJNGLKHVSA-N
MW277.79 g/mol
LogP3.77
Rot. Bonds2

About (4R,11bS)-9-chloro-4-propyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

(4R,11bS)-9-chloro-4-propyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one (PubChem CID 102199591) has the molecular formula C16H20ClNO and a molecular weight of 277.79 g/mol. Its IUPAC name is (4R,11bS)-9-chloro-4-propyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name(4R,11bS)-9-chloro-4-propyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
PubChem CID102199591
Molecular FormulaC16H20ClNO
Molecular Weight277.79 g/mol
Exact Mass277.12
IUPAC Name(4R,11bS)-9-chloro-4-propyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
SMILESCCC[C@@H]1CC(=O)C[C@H]2c3ccc(Cl)cc3CCN12
InChIInChI=1S/C16H20ClNO/c1-2-3-13-9-14(19)10-16-15-5-4-12(17)8-11(15)6-7-18(13)16/h4-5,8,13,16H,2-3,6-7,9-10H2,1H3/t13-,16+/m1/s1
InChIKeyIIIYGEIHFXBCAE-CJNGLKHVSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.79
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,11bS)-9-chloro-4-propyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The IUPAC name of (4R,11bS)-9-chloro-4-propyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one (CID 102199591) is (4R,11bS)-9-chloro-4-propyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for (4R,11bS)-9-chloro-4-propyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The canonical SMILES for (4R,11bS)-9-chloro-4-propyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one is CCC[C@@H]1CC(=O)C[C@H]2c3ccc(Cl)cc3CCN12.
What is the InChIKey of (4R,11bS)-9-chloro-4-propyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The InChIKey is IIIYGEIHFXBCAE-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H20ClNO/c1-2-3-13-9-14(19)10-16-15-5-4-12(17)8-11(15)6-7-18(13)16/h4-5,8,13,16H,2-3,6-7,9-10H2,1H3/t13-,16+/m1/s1.
What are the key properties of (4R,11bS)-9-chloro-4-propyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
(4R,11bS)-9-chloro-4-propyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one has a molecular weight of 277.79 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,11bS)-9-chloro-4-propyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 102199591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).