5-fluoro-2-[3-[(10R)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile

C24H26FN3O2 — CID 178095474

IUPAC5-fluoro-2-[3-[(10R)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile
SMILESC[C@@]12CN(CCCOc3ccc(F)cc3C#N)CCC1N1CCOc3cccc2c31
InChIInChI=1S/C24H26FN3O2/c1-24-16-27(9-3-12-29-20-7-6-18(25)14-17(20)15-26)10-8-22(24)28-11-13-30-21-5-2-4-19(24)23(21)28/h2,4-7,14,22H,3,8-13,16H2,1H3/t22?,24-/m0/s1
InChIKeyCTXFEMNIUSSRAP-GITCGBDTSA-N
MW407.49 g/mol
LogP3.71
Rot. Bonds5

About 5-fluoro-2-[3-[(10R)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile

5-fluoro-2-[3-[(10R)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile (PubChem CID 178095474) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 5-fluoro-2-[3-[(10R)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[3-[(10R)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile
PubChem CID178095474
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name5-fluoro-2-[3-[(10R)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile
SMILESC[C@@]12CN(CCCOc3ccc(F)cc3C#N)CCC1N1CCOc3cccc2c31
InChIInChI=1S/C24H26FN3O2/c1-24-16-27(9-3-12-29-20-7-6-18(25)14-17(20)15-26)10-8-22(24)28-11-13-30-21-5-2-4-19(24)23(21)28/h2,4-7,14,22H,3,8-13,16H2,1H3/t22?,24-/m0/s1
InChIKeyCTXFEMNIUSSRAP-GITCGBDTSA-N
XLogP3.71
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-[3-[(10R)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile 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

(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 169306316
(10R,15S)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 178095459
2-[3-[(10R,15S)-2,4-dimethyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]-5-fluorobenzonitrile
CID 178096196
2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile
CID 27186867
2-[6-(dimethylamino)-9b-methyl-2-[3-(4-methylphenoxy)propyl]-1,3,4,4a-tetrahydropyrido[4,3-b]indol-5-yl]acetaldehyde
CID 170087045
2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62988696
2-(2-cyclobutylethoxy)-5-fluorobenzonitrile
CID 106201555
12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 169080029
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile
CID 63669558
5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177563
2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62989022
2-[3-(2-methylmorpholin-4-yl)propoxy]benzonitrile
CID 43288613

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-[(10R)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile?
The IUPAC name of 5-fluoro-2-[3-[(10R)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile (CID 178095474) is 5-fluoro-2-[3-[(10R)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[3-[(10R)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile?
The canonical SMILES for 5-fluoro-2-[3-[(10R)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile is C[C@@]12CN(CCCOc3ccc(F)cc3C#N)CCC1N1CCOc3cccc2c31.
What is the InChIKey of 5-fluoro-2-[3-[(10R)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile?
The InChIKey is CTXFEMNIUSSRAP-GITCGBDTSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-24-16-27(9-3-12-29-20-7-6-18(25)14-17(20)15-26)10-8-22(24)28-11-13-30-21-5-2-4-19(24)23(21)28/h2,4-7,14,22H,3,8-13,16H2,1H3/t22?,24-/m0/s1.
What are the key properties of 5-fluoro-2-[3-[(10R)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile?
5-fluoro-2-[3-[(10R)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile has a molecular weight of 407.49 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-[(10R)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile is sourced from PubChem (CID 178095474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).