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

C22H22N2O2 — CID 54067204

IUPAC(4aR,10bR)-8-(1,3-benzoxazol-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(-c4nc5ccccc5o4)cc3CC[C@@H]12
InChIInChI=1S/C22H22N2O2/c1-22-12-11-20(25)24(2)19(22)10-8-14-13-15(7-9-16(14)22)21-23-17-5-3-4-6-18(17)26-21/h3-7,9,13,19H,8,10-12H2,1-2H3/t19-,22-/m1/s1
InChIKeyMDVGFYYXGYBBFJ-DENIHFKCSA-N
MW346.43 g/mol
LogP4.32
Rot. Bonds1

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

(4aR,10bR)-8-(1,3-benzoxazol-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (PubChem CID 54067204) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (4aR,10bR)-8-(1,3-benzoxazol-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,10bR)-8-(1,3-benzoxazol-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
PubChem CID54067204
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(4aR,10bR)-8-(1,3-benzoxazol-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(-c4nc5ccccc5o4)cc3CC[C@@H]12
InChIInChI=1S/C22H22N2O2/c1-22-12-11-20(25)24(2)19(22)10-8-14-13-15(7-9-16(14)22)21-23-17-5-3-4-6-18(17)26-21/h3-7,9,13,19H,8,10-12H2,1-2H3/t19-,22-/m1/s1
InChIKeyMDVGFYYXGYBBFJ-DENIHFKCSA-N
XLogP4.32
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(10bR)-8-(6-hydroxynaphthalen-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54265932
(10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54327241
(10bR)-4,10b-dimethyl-8-(2-methylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one;(10bR)-10b-methyl-8-(2-methylphenyl)-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
CID 54560375
(4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54475496
(4aR,10bR)-8-(3-fluorophenyl)sulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54556331
(4aR,10bR)-8-(1H-indazol-3-ylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54316422
N-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide
CID 54122877
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole
CID 59413426
2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
2-(3H-1,2-benzodioxol-6-yl)-1,3-benzoxazole
CID 23617976
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole
CID 70830039

Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-8-(1,3-benzoxazol-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of (4aR,10bR)-8-(1,3-benzoxazol-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (CID 54067204) is (4aR,10bR)-8-(1,3-benzoxazol-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,10bR)-8-(1,3-benzoxazol-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for (4aR,10bR)-8-(1,3-benzoxazol-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is CN1C(=O)CC[C@]2(C)c3ccc(-c4nc5ccccc5o4)cc3CC[C@@H]12.
What is the InChIKey of (4aR,10bR)-8-(1,3-benzoxazol-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is MDVGFYYXGYBBFJ-DENIHFKCSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-22-12-11-20(25)24(2)19(22)10-8-14-13-15(7-9-16(14)22)21-23-17-5-3-4-6-18(17)26-21/h3-7,9,13,19H,8,10-12H2,1-2H3/t19-,22-/m1/s1.
What are the key properties of (4aR,10bR)-8-(1,3-benzoxazol-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
(4aR,10bR)-8-(1,3-benzoxazol-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 346.43 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-8-(1,3-benzoxazol-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 54067204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).