[(1R)-1-ethynyl-12a-methyl-7-oxo-3,3a,3b,4,5,8,9,10,11,12-decahydro-2H-indeno[4,5-i][3]benzazepin-1-yl] acetate

C22H27NO3 — CID 102000068

IUPAC[(1R)-1-ethynyl-12a-methyl-7-oxo-3,3a,3b,4,5,8,9,10,11,12-decahydro-2H-indeno[4,5-i][3]benzazepin-1-yl] acetate
SMILESC#C[C@]1(OC(C)=O)CCC2C3CCC4=CC(=O)NCCC4=C3CCC21C
InChIInChI=1S/C22H27NO3/c1-4-22(26-14(2)24)11-8-19-18-6-5-15-13-20(25)23-12-9-16(15)17(18)7-10-21(19,22)3/h1,13,18-19H,5-12H2,2-3H3,(H,23,25)/t18?,19?,21?,22-/m0/s1
InChIKeyAKBJOHMECYMIQA-MMOSCBCDSA-N
MW353.46 g/mol
LogP3.28
Rot. Bonds1

About [(1R)-1-ethynyl-12a-methyl-7-oxo-3,3a,3b,4,5,8,9,10,11,12-decahydro-2H-indeno[4,5-i][3]benzazepin-1-yl] acetate

[(1R)-1-ethynyl-12a-methyl-7-oxo-3,3a,3b,4,5,8,9,10,11,12-decahydro-2H-indeno[4,5-i][3]benzazepin-1-yl] acetate (PubChem CID 102000068) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [(1R)-1-ethynyl-12a-methyl-7-oxo-3,3a,3b,4,5,8,9,10,11,12-decahydro-2H-indeno[4,5-i][3]benzazepin-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-1-ethynyl-12a-methyl-7-oxo-3,3a,3b,4,5,8,9,10,11,12-decahydro-2H-indeno[4,5-i][3]benzazepin-1-yl] acetate
PubChem CID102000068
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[(1R)-1-ethynyl-12a-methyl-7-oxo-3,3a,3b,4,5,8,9,10,11,12-decahydro-2H-indeno[4,5-i][3]benzazepin-1-yl] acetate
SMILESC#C[C@]1(OC(C)=O)CCC2C3CCC4=CC(=O)NCCC4=C3CCC21C
InChIInChI=1S/C22H27NO3/c1-4-22(26-14(2)24)11-8-19-18-6-5-15-13-20(25)23-12-9-16(15)17(18)7-10-21(19,22)3/h1,13,18-19H,5-12H2,2-3H3,(H,23,25)/t18?,19?,21?,22-/m0/s1
InChIKeyAKBJOHMECYMIQA-MMOSCBCDSA-N
XLogP3.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R)-1-ethynyl-12a-methyl-7-oxo-3,3a,3b,4,5,8,9,10,11,12-decahydro-2H-indeno[4,5-i][3]benzazepin-1-yl] acetate with MolForge

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Related Compounds

[(6S,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 71748799
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 169441516
(8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57495136
[(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate
CID 67645340
[(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 67643845
[(6S,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 165354000
[(8R,9S,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102058630
17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 14682214
[(10S,13S)-3-cyclopentyloxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 50986309
[(8R,9R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 7076037
(17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
CID 3716908
(8S,13S,14S,17S)-17-[(2S)-2-hydroxypropanoyl]-13-methyl-17-(trideuteriomethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 162640451

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-ethynyl-12a-methyl-7-oxo-3,3a,3b,4,5,8,9,10,11,12-decahydro-2H-indeno[4,5-i][3]benzazepin-1-yl] acetate?
The IUPAC name of [(1R)-1-ethynyl-12a-methyl-7-oxo-3,3a,3b,4,5,8,9,10,11,12-decahydro-2H-indeno[4,5-i][3]benzazepin-1-yl] acetate (CID 102000068) is [(1R)-1-ethynyl-12a-methyl-7-oxo-3,3a,3b,4,5,8,9,10,11,12-decahydro-2H-indeno[4,5-i][3]benzazepin-1-yl] acetate.
What is the SMILES notation for [(1R)-1-ethynyl-12a-methyl-7-oxo-3,3a,3b,4,5,8,9,10,11,12-decahydro-2H-indeno[4,5-i][3]benzazepin-1-yl] acetate?
The canonical SMILES for [(1R)-1-ethynyl-12a-methyl-7-oxo-3,3a,3b,4,5,8,9,10,11,12-decahydro-2H-indeno[4,5-i][3]benzazepin-1-yl] acetate is C#C[C@]1(OC(C)=O)CCC2C3CCC4=CC(=O)NCCC4=C3CCC21C.
What is the InChIKey of [(1R)-1-ethynyl-12a-methyl-7-oxo-3,3a,3b,4,5,8,9,10,11,12-decahydro-2H-indeno[4,5-i][3]benzazepin-1-yl] acetate?
The InChIKey is AKBJOHMECYMIQA-MMOSCBCDSA-N. The full InChI is InChI=1S/C22H27NO3/c1-4-22(26-14(2)24)11-8-19-18-6-5-15-13-20(25)23-12-9-16(15)17(18)7-10-21(19,22)3/h1,13,18-19H,5-12H2,2-3H3,(H,23,25)/t18?,19?,21?,22-/m0/s1.
What are the key properties of [(1R)-1-ethynyl-12a-methyl-7-oxo-3,3a,3b,4,5,8,9,10,11,12-decahydro-2H-indeno[4,5-i][3]benzazepin-1-yl] acetate?
[(1R)-1-ethynyl-12a-methyl-7-oxo-3,3a,3b,4,5,8,9,10,11,12-decahydro-2H-indeno[4,5-i][3]benzazepin-1-yl] acetate has a molecular weight of 353.46 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-ethynyl-12a-methyl-7-oxo-3,3a,3b,4,5,8,9,10,11,12-decahydro-2H-indeno[4,5-i][3]benzazepin-1-yl] acetate is sourced from PubChem (CID 102000068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).