1-[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

C20H18ClNO — CID 3116374

IUPAC1-[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1Cl)N2
InChIInChI=1S/C20H18ClNO/c1-12(23)13-9-10-19-17(11-13)14-6-4-7-15(14)20(22-19)16-5-2-3-8-18(16)21/h2-6,8-11,14-15,20,22H,7H2,1H3
InChIKeyFIZHZANIWBCRQK-UHFFFAOYSA-N
MW323.82 g/mol
LogP5.37
Rot. Bonds2

About 1-[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

1-[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone (PubChem CID 3116374) has the molecular formula C20H18ClNO and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
PubChem CID3116374
Molecular FormulaC20H18ClNO
Molecular Weight323.82 g/mol
Exact Mass323.11
IUPAC Name1-[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1Cl)N2
InChIInChI=1S/C20H18ClNO/c1-12(23)13-9-10-19-17(11-13)14-6-4-7-15(14)20(22-19)16-5-2-3-8-18(16)21/h2-6,8-11,14-15,20,22H,7H2,1H3
InChIKeyFIZHZANIWBCRQK-UHFFFAOYSA-N
XLogP5.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.82
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 888550
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CID 9975916
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CID 142580334
CID 142580334
CID 67238992
CID 67238992
CID 67239171
CID 67239171
CID 9999994
CID 9999994
CID 10385270
CID 10385270
CID 10451317
CID 10451317
CID 44313354
CID 44313354
CID 44313355
CID 44313355
CID 53321111
CID 53321111
CID 53322496
CID 53322496

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
The IUPAC name of 1-[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone (CID 3116374) is 1-[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
The canonical SMILES for 1-[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone is CC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1Cl)N2.
What is the InChIKey of 1-[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
The InChIKey is FIZHZANIWBCRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO/c1-12(23)13-9-10-19-17(11-13)14-6-4-7-15(14)20(22-19)16-5-2-3-8-18(16)21/h2-6,8-11,14-15,20,22H,7H2,1H3.
What are the key properties of 1-[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
1-[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone has a molecular weight of 323.82 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone is sourced from PubChem (CID 3116374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).