(5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one

C17H23NO2 — CID 10492507

IUPAC(5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one
SMILESCOc1cccc2c1CC[C@@H]1C(=O)N(C)CCC[C@]21C
InChIInChI=1S/C17H23NO2/c1-17-10-5-11-18(2)16(19)14(17)9-8-12-13(17)6-4-7-15(12)20-3/h4,6-7,14H,5,8-11H2,1-3H3/t14-,17-/m1/s1
InChIKeyRVXZRDYPZFXJTB-RHSMWYFYSA-N
MW273.38 g/mol
LogP2.77
Rot. Bonds1

About (5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one

(5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one (PubChem CID 10492507) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one.

Molecular Properties

Compound Name(5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one
PubChem CID10492507
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one
SMILESCOc1cccc2c1CC[C@@H]1C(=O)N(C)CCC[C@]21C
InChIInChI=1S/C17H23NO2/c1-17-10-5-11-18(2)16(19)14(17)9-8-12-13(17)6-4-7-15(12)20-3/h4,6-7,14H,5,8-11H2,1-3H3/t14-,17-/m1/s1
InChIKeyRVXZRDYPZFXJTB-RHSMWYFYSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one with MolForge

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Related Compounds

(4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 14167541
(9bS)-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 146156674
2,8-dimethoxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene
CID 24973163
(3S,4S)-3-iodo-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one
CID 102114565
5-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3,4-dihydronaphthalen-1-ol
CID 58951100
5-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclohexane]-2-ol
CID 115010876
(5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one
CID 86736363
5-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopentane]-2-carboxylic acid
CID 115057152
(3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one
CID 10730003
7-methoxy-4'-methylspiro[1,2-dihydroindene-3,1'-cyclohexane]
CID 118314467
6-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12,17-dione
CID 165341153
(1-amino-4-methoxy-2,3-dihydroinden-1-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 138049698

Frequently Asked Questions

What is the IUPAC name of (5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one?
The IUPAC name of (5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one (CID 10492507) is (5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one.
What is the SMILES notation for (5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one?
The canonical SMILES for (5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one is COc1cccc2c1CC[C@@H]1C(=O)N(C)CCC[C@]21C.
What is the InChIKey of (5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one?
The InChIKey is RVXZRDYPZFXJTB-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-17-10-5-11-18(2)16(19)14(17)9-8-12-13(17)6-4-7-15(12)20-3/h4,6-7,14H,5,8-11H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of (5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one?
(5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one has a molecular weight of 273.38 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one is sourced from PubChem (CID 10492507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).