[(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone

C20H19Cl2NO2 — CID 86654134

IUPAC[(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone
SMILESO=C(c1cc(Cl)c(O)c(Cl)c1)N1CCC[C@@H]2c3ccccc3CC[C@@H]21
InChIInChI=1S/C20H19Cl2NO2/c21-16-10-13(11-17(22)19(16)24)20(25)23-9-3-6-15-14-5-2-1-4-12(14)7-8-18(15)23/h1-2,4-5,10-11,15,18,24H,3,6-9H2/t15-,18+/m1/s1
InChIKeyPJDILBAYBUSUDB-QAPCUYQASA-N
MW376.28 g/mol
LogP5.03
Rot. Bonds1

About [(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone

[(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone (PubChem CID 86654134) has the molecular formula C20H19Cl2NO2 and a molecular weight of 376.28 g/mol. Its IUPAC name is [(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone
PubChem CID86654134
Molecular FormulaC20H19Cl2NO2
Molecular Weight376.28 g/mol
Exact Mass375.08
IUPAC Name[(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone
SMILESO=C(c1cc(Cl)c(O)c(Cl)c1)N1CCC[C@@H]2c3ccccc3CC[C@@H]21
InChIInChI=1S/C20H19Cl2NO2/c21-16-10-13(11-17(22)19(16)24)20(25)23-9-3-6-15-14-5-2-1-4-12(14)7-8-18(15)23/h1-2,4-5,10-11,15,18,24H,3,6-9H2/t15-,18+/m1/s1
InChIKeyPJDILBAYBUSUDB-QAPCUYQASA-N
XLogP5.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.28
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone?
The IUPAC name of [(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone (CID 86654134) is [(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone.
What is the SMILES notation for [(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone?
The canonical SMILES for [(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone is O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCC[C@@H]2c3ccccc3CC[C@@H]21.
What is the InChIKey of [(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone?
The InChIKey is PJDILBAYBUSUDB-QAPCUYQASA-N. The full InChI is InChI=1S/C20H19Cl2NO2/c21-16-10-13(11-17(22)19(16)24)20(25)23-9-3-6-15-14-5-2-1-4-12(14)7-8-18(15)23/h1-2,4-5,10-11,15,18,24H,3,6-9H2/t15-,18+/m1/s1.
What are the key properties of [(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone?
[(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone has a molecular weight of 376.28 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone is sourced from PubChem (CID 86654134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).