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

C25H27FN4O2 — CID 178096196

IUPAC2-[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
SMILESCC1C(=O)N(C)c2cccc3c2N1[C@H]1CCN(CCCOc2ccc(F)cc2C#N)C[C@@H]31
InChIInChI=1S/C25H27FN4O2/c1-16-25(31)28(2)22-6-3-5-19-20-15-29(11-9-21(20)30(16)24(19)22)10-4-12-32-23-8-7-18(26)13-17(23)14-27/h3,5-8,13,16,20-21H,4,9-12,15H2,1-2H3/t16?,20-,21-/m0/s1
InChIKeyWVVTWJZDCBUURY-ZMAUEPLISA-N
MW434.52 g/mol
LogP3.51
Rot. Bonds5

About 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

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 (PubChem CID 178096196) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID178096196
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name2-[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
SMILESCC1C(=O)N(C)c2cccc3c2N1[C@H]1CCN(CCCOc2ccc(F)cc2C#N)C[C@@H]31
InChIInChI=1S/C25H27FN4O2/c1-16-25(31)28(2)22-6-3-5-19-20-15-29(11-9-21(20)30(16)24(19)22)10-4-12-32-23-8-7-18(26)13-17(23)14-27/h3,5-8,13,16,20-21H,4,9-12,15H2,1-2H3/t16?,20-,21-/m0/s1
InChIKeyWVVTWJZDCBUURY-ZMAUEPLISA-N
XLogP3.51
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(10R)-12-[3-(4-fluorophenoxy)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 70253794
12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 142522293
(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289280
2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile
CID 27186867
1-(4-fluorophenyl)-4-[(10R,15R)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 90655125
(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 155764808
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
2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102957784
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]butan-1-one
CID 130184869
2-[3-(2-methylmorpholin-4-yl)propoxy]benzonitrile
CID 43288613
hexadecyl (10R,15S)-12-[3-(4-fluorophenoxy)propyl]-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate
CID 162778870
2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62988696

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(=O)N(C)c2cccc3c2N1[C@H]1CCN(CCCOc2ccc(F)cc2C#N)C[C@@H]31.
What is the InChIKey of 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?
The InChIKey is WVVTWJZDCBUURY-ZMAUEPLISA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-16-25(31)28(2)22-6-3-5-19-20-15-29(11-9-21(20)30(16)24(19)22)10-4-12-32-23-8-7-18(26)13-17(23)14-27/h3,5-8,13,16,20-21H,4,9-12,15H2,1-2H3/t16?,20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 434.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178096196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).