(4aR,10bR)-8-chloro-4-(1-phenylethyl)-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one

C21H22ClNO — CID 70190242

IUPAC(4aR,10bR)-8-chloro-4-(1-phenylethyl)-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one
SMILESCC(c1ccccc1)N1C(=O)CC[C@@H]2c3ccc(Cl)cc3CC[C@H]21
InChIInChI=1S/C21H22ClNO/c1-14(15-5-3-2-4-6-15)23-20-11-7-16-13-17(22)8-9-18(16)19(20)10-12-21(23)24/h2-6,8-9,13-14,19-20H,7,10-12H2,1H3/t14?,19-,20-/m1/s1
InChIKeyZNTLXXBDBJTDTR-LZVFCHHLSA-N
MW339.87 g/mol
LogP5.12
Rot. Bonds2

About (4aR,10bR)-8-chloro-4-(1-phenylethyl)-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one

(4aR,10bR)-8-chloro-4-(1-phenylethyl)-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one (PubChem CID 70190242) has the molecular formula C21H22ClNO and a molecular weight of 339.87 g/mol. Its IUPAC name is (4aR,10bR)-8-chloro-4-(1-phenylethyl)-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,10bR)-8-chloro-4-(1-phenylethyl)-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one
PubChem CID70190242
Molecular FormulaC21H22ClNO
Molecular Weight339.87 g/mol
Exact Mass339.14
IUPAC Name(4aR,10bR)-8-chloro-4-(1-phenylethyl)-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one
SMILESCC(c1ccccc1)N1C(=O)CC[C@@H]2c3ccc(Cl)cc3CC[C@H]21
InChIInChI=1S/C21H22ClNO/c1-14(15-5-3-2-4-6-15)23-20-11-7-16-13-17(22)8-9-18(16)19(20)10-12-21(23)24/h2-6,8-9,13-14,19-20H,7,10-12H2,1H3/t14?,19-,20-/m1/s1
InChIKeyZNTLXXBDBJTDTR-LZVFCHHLSA-N
XLogP5.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.87
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-8-chloro-4-(1-phenylethyl)-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one?
The IUPAC name of (4aR,10bR)-8-chloro-4-(1-phenylethyl)-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one (CID 70190242) is (4aR,10bR)-8-chloro-4-(1-phenylethyl)-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,10bR)-8-chloro-4-(1-phenylethyl)-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one?
The canonical SMILES for (4aR,10bR)-8-chloro-4-(1-phenylethyl)-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one is CC(c1ccccc1)N1C(=O)CC[C@@H]2c3ccc(Cl)cc3CC[C@H]21.
What is the InChIKey of (4aR,10bR)-8-chloro-4-(1-phenylethyl)-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one?
The InChIKey is ZNTLXXBDBJTDTR-LZVFCHHLSA-N. The full InChI is InChI=1S/C21H22ClNO/c1-14(15-5-3-2-4-6-15)23-20-11-7-16-13-17(22)8-9-18(16)19(20)10-12-21(23)24/h2-6,8-9,13-14,19-20H,7,10-12H2,1H3/t14?,19-,20-/m1/s1.
What are the key properties of (4aR,10bR)-8-chloro-4-(1-phenylethyl)-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one?
(4aR,10bR)-8-chloro-4-(1-phenylethyl)-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one has a molecular weight of 339.87 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-8-chloro-4-(1-phenylethyl)-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one is sourced from PubChem (CID 70190242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).