19-amino-13-fluoro-4,8-dimethyl-9-oxo-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

C20H17FN6O2 — CID 71731825

IUPAC19-amino-13-fluoro-4,8-dimethyl-9-oxo-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
SMILESCN1Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)OCc2cc(F)ccc2C1=O
InChIInChI=1S/C20H17FN6O2/c1-26-9-15-18(16(7-22)27(2)25-15)11-6-17(19(23)24-8-11)29-10-12-5-13(21)3-4-14(12)20(26)28/h3-6,8H,9-10H2,1-2H3,(H2,23,24)
InChIKeyHZCMQKCVEKESHL-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.24
Rot. Bonds

About 19-amino-13-fluoro-4,8-dimethyl-9-oxo-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-9-oxo-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 71731825) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is 19-amino-13-fluoro-4,8-dimethyl-9-oxo-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-9-oxo-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 CID71731825
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name19-amino-13-fluoro-4,8-dimethyl-9-oxo-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
SMILESCN1Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)OCc2cc(F)ccc2C1=O
InChIInChI=1S/C20H17FN6O2/c1-26-9-15-18(16(7-22)27(2)25-15)11-6-17(19(23)24-8-11)29-10-12-5-13(21)3-4-14(12)20(26)28/h3-6,8H,9-10H2,1-2H3,(H2,23,24)
InChIKeyHZCMQKCVEKESHL-UHFFFAOYSA-N
XLogP2.24
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.24
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-9-oxo-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

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Frequently Asked Questions

What is the IUPAC name of 19-amino-13-fluoro-4,8-dimethyl-9-oxo-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-9-oxo-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 71731825) is 19-amino-13-fluoro-4,8-dimethyl-9-oxo-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-9-oxo-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-9-oxo-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 CN1Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)OCc2cc(F)ccc2C1=O.
What is the InChIKey of 19-amino-13-fluoro-4,8-dimethyl-9-oxo-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 HZCMQKCVEKESHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2/c1-26-9-15-18(16(7-22)27(2)25-15)11-6-17(19(23)24-8-11)29-10-12-5-13(21)3-4-14(12)20(26)28/h3-6,8H,9-10H2,1-2H3,(H2,23,24).
What are the key properties of 19-amino-13-fluoro-4,8-dimethyl-9-oxo-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-9-oxo-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 392.39 g/mol, XLogP of 2.24, 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-9-oxo-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 71731825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).