(2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one

C20H20ClNO — CID 162419429

IUPAC(2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one
SMILESO=C1c2ccc(Cl)cc2C[C@@H]2C[C@@H](Cc3ccccc3)CCN12
InChIInChI=1S/C20H20ClNO/c21-17-6-7-19-16(12-17)13-18-11-15(8-9-22(18)20(19)23)10-14-4-2-1-3-5-14/h1-7,12,15,18H,8-11,13H2/t15-,18+/m1/s1
InChIKeySNVLSTODNAWCOR-QAPCUYQASA-N
MW325.84 g/mol
LogP4.36
Rot. Bonds2

About (2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one

(2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one (PubChem CID 162419429) has the molecular formula C20H20ClNO and a molecular weight of 325.84 g/mol. Its IUPAC name is (2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one.

Molecular Properties

Compound Name(2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one
PubChem CID162419429
Molecular FormulaC20H20ClNO
Molecular Weight325.84 g/mol
Exact Mass325.12
IUPAC Name(2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one
SMILESO=C1c2ccc(Cl)cc2C[C@@H]2C[C@@H](Cc3ccccc3)CCN12
InChIInChI=1S/C20H20ClNO/c21-17-6-7-19-16(12-17)13-18-11-15(8-9-22(18)20(19)23)10-14-4-2-1-3-5-14/h1-7,12,15,18H,8-11,13H2/t15-,18+/m1/s1
InChIKeySNVLSTODNAWCOR-QAPCUYQASA-N
XLogP4.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one with MolForge

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Related Compounds

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6-chloro-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one
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(3S,4aR,5S)-3-benzyl-9-chloro-2'-(4-chlorophenyl)-5'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
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4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
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(2S)-2-benzyl-6-chloro-2,3-dihydroinden-1-one
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Frequently Asked Questions

What is the IUPAC name of (2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one?
The IUPAC name of (2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one (CID 162419429) is (2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one.
What is the SMILES notation for (2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one?
The canonical SMILES for (2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one is O=C1c2ccc(Cl)cc2C[C@@H]2C[C@@H](Cc3ccccc3)CCN12.
What is the InChIKey of (2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one?
The InChIKey is SNVLSTODNAWCOR-QAPCUYQASA-N. The full InChI is InChI=1S/C20H20ClNO/c21-17-6-7-19-16(12-17)13-18-11-15(8-9-22(18)20(19)23)10-14-4-2-1-3-5-14/h1-7,12,15,18H,8-11,13H2/t15-,18+/m1/s1.
What are the key properties of (2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one?
(2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one has a molecular weight of 325.84 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one is sourced from PubChem (CID 162419429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).