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

C21H18ClF4NO — CID 54182136

IUPAC(4aR,10bR)-8-(4-chloro-2,3,5,6-tetrafluorophenyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(-c4c(F)c(F)c(Cl)c(F)c4F)cc3CC[C@@H]12
InChIInChI=1S/C21H18ClF4NO/c1-21-8-7-14(28)27(2)13(21)6-4-10-9-11(3-5-12(10)21)15-17(23)19(25)16(22)20(26)18(15)24/h3,5,9,13H,4,6-8H2,1-2H3/t13-,21-/m1/s1
InChIKeyPCNUCKIAVJMTPN-LRTDBIEQSA-N
MW411.83 g/mol
LogP5.39
Rot. Bonds1

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

(4aR,10bR)-8-(4-chloro-2,3,5,6-tetrafluorophenyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (PubChem CID 54182136) has the molecular formula C21H18ClF4NO and a molecular weight of 411.83 g/mol. Its IUPAC name is (4aR,10bR)-8-(4-chloro-2,3,5,6-tetrafluorophenyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,10bR)-8-(4-chloro-2,3,5,6-tetrafluorophenyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
PubChem CID54182136
Molecular FormulaC21H18ClF4NO
Molecular Weight411.83 g/mol
Exact Mass411.10
IUPAC Name(4aR,10bR)-8-(4-chloro-2,3,5,6-tetrafluorophenyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(-c4c(F)c(F)c(Cl)c(F)c4F)cc3CC[C@@H]12
InChIInChI=1S/C21H18ClF4NO/c1-21-8-7-14(28)27(2)13(21)6-4-10-9-11(3-5-12(10)21)15-17(23)19(25)16(22)20(26)18(15)24/h3,5,9,13H,4,6-8H2,1-2H3/t13-,21-/m1/s1
InChIKeyPCNUCKIAVJMTPN-LRTDBIEQSA-N
XLogP5.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.83
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-8-(4-chloro-2,3,5,6-tetrafluorophenyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of (4aR,10bR)-8-(4-chloro-2,3,5,6-tetrafluorophenyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (CID 54182136) is (4aR,10bR)-8-(4-chloro-2,3,5,6-tetrafluorophenyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,10bR)-8-(4-chloro-2,3,5,6-tetrafluorophenyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for (4aR,10bR)-8-(4-chloro-2,3,5,6-tetrafluorophenyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is CN1C(=O)CC[C@]2(C)c3ccc(-c4c(F)c(F)c(Cl)c(F)c4F)cc3CC[C@@H]12.
What is the InChIKey of (4aR,10bR)-8-(4-chloro-2,3,5,6-tetrafluorophenyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is PCNUCKIAVJMTPN-LRTDBIEQSA-N. The full InChI is InChI=1S/C21H18ClF4NO/c1-21-8-7-14(28)27(2)13(21)6-4-10-9-11(3-5-12(10)21)15-17(23)19(25)16(22)20(26)18(15)24/h3,5,9,13H,4,6-8H2,1-2H3/t13-,21-/m1/s1.
What are the key properties of (4aR,10bR)-8-(4-chloro-2,3,5,6-tetrafluorophenyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
(4aR,10bR)-8-(4-chloro-2,3,5,6-tetrafluorophenyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 411.83 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-8-(4-chloro-2,3,5,6-tetrafluorophenyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 54182136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).