5-fluoro-2-[3-[(10S)-10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]propoxy]benzonitrile

C25H28FN3O — CID 178095460

IUPAC5-fluoro-2-[3-[(10S)-10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]propoxy]benzonitrile
SMILESC[C@]12CN(CCCOc3ccc(F)cc3C#N)CCC1N1CCCc3cccc2c31
InChIInChI=1S/C25H28FN3O/c1-25-17-28(11-4-14-30-22-9-8-20(26)15-19(22)16-27)13-10-23(25)29-12-3-6-18-5-2-7-21(25)24(18)29/h2,5,7-9,15,23H,3-4,6,10-14,17H2,1H3/t23?,25-/m1/s1
InChIKeyLYJIEQVWUIAERH-XSWBTSGESA-N
MW405.52 g/mol
LogP4.26
Rot. Bonds5

About 5-fluoro-2-[3-[(10S)-10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]propoxy]benzonitrile

5-fluoro-2-[3-[(10S)-10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]propoxy]benzonitrile (PubChem CID 178095460) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is 5-fluoro-2-[3-[(10S)-10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[3-[(10S)-10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]propoxy]benzonitrile
PubChem CID178095460
Molecular FormulaC25H28FN3O
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC Name5-fluoro-2-[3-[(10S)-10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]propoxy]benzonitrile
SMILESC[C@]12CN(CCCOc3ccc(F)cc3C#N)CCC1N1CCCc3cccc2c31
InChIInChI=1S/C25H28FN3O/c1-25-17-28(11-4-14-30-22-9-8-20(26)15-19(22)16-27)13-10-23(25)29-12-3-6-18-5-2-7-21(25)24(18)29/h2,5,7-9,15,23H,3-4,6,10-14,17H2,1H3/t23?,25-/m1/s1
InChIKeyLYJIEQVWUIAERH-XSWBTSGESA-N
XLogP4.26
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-[3-[(10S)-10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]propoxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-[(10S)-10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]propoxy]benzonitrile?
The IUPAC name of 5-fluoro-2-[3-[(10S)-10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]propoxy]benzonitrile (CID 178095460) is 5-fluoro-2-[3-[(10S)-10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]propoxy]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[3-[(10S)-10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]propoxy]benzonitrile?
The canonical SMILES for 5-fluoro-2-[3-[(10S)-10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]propoxy]benzonitrile is C[C@]12CN(CCCOc3ccc(F)cc3C#N)CCC1N1CCCc3cccc2c31.
What is the InChIKey of 5-fluoro-2-[3-[(10S)-10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]propoxy]benzonitrile?
The InChIKey is LYJIEQVWUIAERH-XSWBTSGESA-N. The full InChI is InChI=1S/C25H28FN3O/c1-25-17-28(11-4-14-30-22-9-8-20(26)15-19(22)16-27)13-10-23(25)29-12-3-6-18-5-2-7-21(25)24(18)29/h2,5,7-9,15,23H,3-4,6,10-14,17H2,1H3/t23?,25-/m1/s1.
What are the key properties of 5-fluoro-2-[3-[(10S)-10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]propoxy]benzonitrile?
5-fluoro-2-[3-[(10S)-10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]propoxy]benzonitrile has a molecular weight of 405.52 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-[(10S)-10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]propoxy]benzonitrile is sourced from PubChem (CID 178095460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).