5-fluoro-2-[3-(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 178095471

IUPAC5-fluoro-2-[3-(10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)propoxy]benzonitrile
SMILESCC12CN(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
InChIKeyCTXFEMNIUSSRAP-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.71
Rot. Bonds5

About 5-fluoro-2-[3-(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-(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 178095471) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 5-fluoro-2-[3-(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-(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 CID178095471
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name5-fluoro-2-[3-(10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)propoxy]benzonitrile
SMILESCC12CN(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
InChIKeyCTXFEMNIUSSRAP-UHFFFAOYSA-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-(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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-(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-(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 178095471) is 5-fluoro-2-[3-(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-(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-(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 CC12CN(CCCOc3ccc(F)cc3C#N)CCC1N1CCOc3cccc2c31.
What is the InChIKey of 5-fluoro-2-[3-(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-UHFFFAOYSA-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.
What are the key properties of 5-fluoro-2-[3-(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-(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-(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 178095471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).