5-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one

C30H34FNO4Si — CID 23788528

IUPAC5-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@H]1CCc1cccc(N2C(=O)c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C30H34FNO4Si/c1-20-25(35-28(17-18-33)29(20)37(2,3)31)16-15-21-9-8-10-22(19-21)32-24-12-5-7-14-27(24)36-26-13-6-4-11-23(26)30(32)34/h4-14,19-20,25,28-29,33H,15-18H2,1-3H3/t20-,25+,28-,29+/m1/s1
InChIKeyRZHWPVGAVZZLMY-GZEQHJFDSA-N
MW519.69 g/mol
LogP7.03
Rot. Bonds7

About 5-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one

5-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one (PubChem CID 23788528) has the molecular formula C30H34FNO4Si and a molecular weight of 519.69 g/mol. Its IUPAC name is 5-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
PubChem CID23788528
Molecular FormulaC30H34FNO4Si
Molecular Weight519.69 g/mol
Exact Mass519.22
IUPAC Name5-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@H]1CCc1cccc(N2C(=O)c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C30H34FNO4Si/c1-20-25(35-28(17-18-33)29(20)37(2,3)31)16-15-21-9-8-10-22(19-21)32-24-12-5-7-14-27(24)36-26-13-6-4-11-23(26)30(32)34/h4-14,19-20,25,28-29,33H,15-18H2,1-3H3/t20-,25+,28-,29+/m1/s1
InChIKeyRZHWPVGAVZZLMY-GZEQHJFDSA-N
XLogP7.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one (CID 23788528) is 5-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@H]1CCc1cccc(N2C(=O)c3ccccc3Oc3ccccc32)c1.
What is the InChIKey of 5-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is RZHWPVGAVZZLMY-GZEQHJFDSA-N. The full InChI is InChI=1S/C30H34FNO4Si/c1-20-25(35-28(17-18-33)29(20)37(2,3)31)16-15-21-9-8-10-22(19-21)32-24-12-5-7-14-27(24)36-26-13-6-4-11-23(26)30(32)34/h4-14,19-20,25,28-29,33H,15-18H2,1-3H3/t20-,25+,28-,29+/m1/s1.
What are the key properties of 5-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
5-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 519.69 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 23788528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).