1-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl)-1,4-azaborinane-4-carbonitrile

C23H29BN2O — CID 145409815

IUPAC1-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl)-1,4-azaborinane-4-carbonitrile
SMILESCC12CCC3c4cc(N5CCB(C#N)CC5)ccc4CCC3C1CCC2=O
InChIInChI=1S/C23H29BN2O/c1-23-9-8-18-19(21(23)6-7-22(23)27)5-3-16-2-4-17(14-20(16)18)26-12-10-24(15-25)11-13-26/h2,4,14,18-19,21H,3,5-13H2,1H3
InChIKeyZUXVVRTXKYOTKL-UHFFFAOYSA-N
MW360.31 g/mol
LogP4.49
Rot. Bonds1

About 1-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl)-1,4-azaborinane-4-carbonitrile

1-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl)-1,4-azaborinane-4-carbonitrile (PubChem CID 145409815) has the molecular formula C23H29BN2O and a molecular weight of 360.31 g/mol. Its IUPAC name is 1-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl)-1,4-azaborinane-4-carbonitrile.

Molecular Properties

Compound Name1-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl)-1,4-azaborinane-4-carbonitrile
PubChem CID145409815
Molecular FormulaC23H29BN2O
Molecular Weight360.31 g/mol
Exact Mass360.24
IUPAC Name1-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl)-1,4-azaborinane-4-carbonitrile
SMILESCC12CCC3c4cc(N5CCB(C#N)CC5)ccc4CCC3C1CCC2=O
InChIInChI=1S/C23H29BN2O/c1-23-9-8-18-19(21(23)6-7-22(23)27)5-3-16-2-4-17(14-20(16)18)26-12-10-24(15-25)11-13-26/h2,4,14,18-19,21H,3,5-13H2,1H3
InChIKeyZUXVVRTXKYOTKL-UHFFFAOYSA-N
XLogP4.49
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl)-1,4-azaborinane-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

18-methyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one
CID 11185480
(8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22809806
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl](211At)astatine-211
CID 166025844
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonic acid
CID 18641944
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
CID 71032181
(8R,9S,13S,14S)-2-dimethylarsanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87793404
(8R,9S,13S,14S)-3-(dideuteriomethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166444892
2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]methyl]propanedinitrile
CID 10736500
(8R,9S,13S,14R)-3-(hydroxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 129437989
(8S,9R,13S,14S)-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124837092

Frequently Asked Questions

What is the IUPAC name of 1-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl)-1,4-azaborinane-4-carbonitrile?
The IUPAC name of 1-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl)-1,4-azaborinane-4-carbonitrile (CID 145409815) is 1-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl)-1,4-azaborinane-4-carbonitrile.
What is the SMILES notation for 1-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl)-1,4-azaborinane-4-carbonitrile?
The canonical SMILES for 1-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl)-1,4-azaborinane-4-carbonitrile is CC12CCC3c4cc(N5CCB(C#N)CC5)ccc4CCC3C1CCC2=O.
What is the InChIKey of 1-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl)-1,4-azaborinane-4-carbonitrile?
The InChIKey is ZUXVVRTXKYOTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BN2O/c1-23-9-8-18-19(21(23)6-7-22(23)27)5-3-16-2-4-17(14-20(16)18)26-12-10-24(15-25)11-13-26/h2,4,14,18-19,21H,3,5-13H2,1H3.
What are the key properties of 1-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl)-1,4-azaborinane-4-carbonitrile?
1-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl)-1,4-azaborinane-4-carbonitrile has a molecular weight of 360.31 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl)-1,4-azaborinane-4-carbonitrile is sourced from PubChem (CID 145409815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).