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

C13H14ClNO — CID 10059992

IUPAC(4aR,10bR)-8-chloro-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
SMILESO=C1CC[C@@H]2c3ccc(Cl)cc3CC[C@H]2N1
InChIInChI=1S/C13H14ClNO/c14-9-2-3-10-8(7-9)1-5-12-11(10)4-6-13(16)15-12/h2-3,7,11-12H,1,4-6H2,(H,15,16)/t11-,12-/m1/s1
InChIKeyAPDPVZBQYLQIMN-VXGBXAGGSA-N
MW235.71 g/mol
LogP2.65
Rot. Bonds

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

(4aR,10bR)-8-chloro-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one (PubChem CID 10059992) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is (4aR,10bR)-8-chloro-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,10bR)-8-chloro-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
PubChem CID10059992
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name(4aR,10bR)-8-chloro-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
SMILESO=C1CC[C@@H]2c3ccc(Cl)cc3CC[C@H]2N1
InChIInChI=1S/C13H14ClNO/c14-9-2-3-10-8(7-9)1-5-12-11(10)4-6-13(16)15-12/h2-3,7,11-12H,1,4-6H2,(H,15,16)/t11-,12-/m1/s1
InChIKeyAPDPVZBQYLQIMN-VXGBXAGGSA-N
XLogP2.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (4aR,10bR)-8-chloro-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-8-chloro-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of (4aR,10bR)-8-chloro-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one (CID 10059992) is (4aR,10bR)-8-chloro-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,10bR)-8-chloro-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for (4aR,10bR)-8-chloro-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one is O=C1CC[C@@H]2c3ccc(Cl)cc3CC[C@H]2N1.
What is the InChIKey of (4aR,10bR)-8-chloro-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is APDPVZBQYLQIMN-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H14ClNO/c14-9-2-3-10-8(7-9)1-5-12-11(10)4-6-13(16)15-12/h2-3,7,11-12H,1,4-6H2,(H,15,16)/t11-,12-/m1/s1.
What are the key properties of (4aR,10bR)-8-chloro-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one?
(4aR,10bR)-8-chloro-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 235.71 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-8-chloro-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 10059992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).