19-amino-13-fluoro-4,8-dimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

C20H19FN6O — CID 71731967

IUPAC19-amino-13-fluoro-4,8-dimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
SMILESCN1Cc2ccc(F)cc2COc2cc(cnc2N)-c2c(nn(C)c2C#N)C1
InChIInChI=1S/C20H19FN6O/c1-26-9-12-3-4-15(21)5-14(12)11-28-18-6-13(8-24-20(18)23)19-16(10-26)25-27(2)17(19)7-22/h3-6,8H,9-11H2,1-2H3,(H2,23,24)
InChIKeyOAOUANPLWIVLBQ-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.60
Rot. Bonds

About 19-amino-13-fluoro-4,8-dimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

19-amino-13-fluoro-4,8-dimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (PubChem CID 71731967) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is 19-amino-13-fluoro-4,8-dimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile.

Molecular Properties

Compound Name19-amino-13-fluoro-4,8-dimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
PubChem CID71731967
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name19-amino-13-fluoro-4,8-dimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
SMILESCN1Cc2ccc(F)cc2COc2cc(cnc2N)-c2c(nn(C)c2C#N)C1
InChIInChI=1S/C20H19FN6O/c1-26-9-12-3-4-15(21)5-14(12)11-28-18-6-13(8-24-20(18)23)19-16(10-26)25-27(2)17(19)7-22/h3-6,8H,9-11H2,1-2H3,(H2,23,24)
InChIKeyOAOUANPLWIVLBQ-UHFFFAOYSA-N
XLogP2.60
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Analyze 19-amino-13-fluoro-4,8-dimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile 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 19-amino-13-fluoro-4,8-dimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
The IUPAC name of 19-amino-13-fluoro-4,8-dimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (CID 71731967) is 19-amino-13-fluoro-4,8-dimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile.
What is the SMILES notation for 19-amino-13-fluoro-4,8-dimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
The canonical SMILES for 19-amino-13-fluoro-4,8-dimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile is CN1Cc2ccc(F)cc2COc2cc(cnc2N)-c2c(nn(C)c2C#N)C1.
What is the InChIKey of 19-amino-13-fluoro-4,8-dimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
The InChIKey is OAOUANPLWIVLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O/c1-26-9-12-3-4-15(21)5-14(12)11-28-18-6-13(8-24-20(18)23)19-16(10-26)25-27(2)17(19)7-22/h3-6,8H,9-11H2,1-2H3,(H2,23,24).
What are the key properties of 19-amino-13-fluoro-4,8-dimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
19-amino-13-fluoro-4,8-dimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile has a molecular weight of 378.41 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-amino-13-fluoro-4,8-dimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile is sourced from PubChem (CID 71731967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).