19-amino-13-fluoro-8,16-dimethyl-9-oxo-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

C20H16FN5O3 — CID 123385990

IUPAC19-amino-13-fluoro-8,16-dimethyl-9-oxo-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
SMILESCC1Oc2cc(cnc2N)-c2c(noc2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIInChI=1S/C20H16FN5O3/c1-10-14-6-12(21)3-4-13(14)20(27)26(2)9-15-18(17(7-22)29-25-15)11-5-16(28-10)19(23)24-8-11/h3-6,8,10H,9H2,1-2H3,(H2,23,24)
InChIKeyRVLOLWXJDGDUER-UHFFFAOYSA-N
MW393.38 g/mol
LogP3.06
Rot. Bonds

About 19-amino-13-fluoro-8,16-dimethyl-9-oxo-4,17-dioxa-5,8,20-triazatetracyclo[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-8,16-dimethyl-9-oxo-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (PubChem CID 123385990) has the molecular formula C20H16FN5O3 and a molecular weight of 393.38 g/mol. Its IUPAC name is 19-amino-13-fluoro-8,16-dimethyl-9-oxo-4,17-dioxa-5,8,20-triazatetracyclo[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-8,16-dimethyl-9-oxo-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
PubChem CID123385990
Molecular FormulaC20H16FN5O3
Molecular Weight393.38 g/mol
Exact Mass393.12
IUPAC Name19-amino-13-fluoro-8,16-dimethyl-9-oxo-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
SMILESCC1Oc2cc(cnc2N)-c2c(noc2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIInChI=1S/C20H16FN5O3/c1-10-14-6-12(21)3-4-13(14)20(27)26(2)9-15-18(17(7-22)29-25-15)11-5-16(28-10)19(23)24-8-11/h3-6,8,10H,9H2,1-2H3,(H2,23,24)
InChIKeyRVLOLWXJDGDUER-UHFFFAOYSA-N
XLogP3.06
TPSA118.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 19-amino-13-fluoro-8,16-dimethyl-9-oxo-4,17-dioxa-5,8,20-triazatetracyclo[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-8,16-dimethyl-9-oxo-4,17-dioxa-5,8,20-triazatetracyclo[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-8,16-dimethyl-9-oxo-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (CID 123385990) is 19-amino-13-fluoro-8,16-dimethyl-9-oxo-4,17-dioxa-5,8,20-triazatetracyclo[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-8,16-dimethyl-9-oxo-4,17-dioxa-5,8,20-triazatetracyclo[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-8,16-dimethyl-9-oxo-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile is CC1Oc2cc(cnc2N)-c2c(noc2C#N)CN(C)C(=O)c2ccc(F)cc21.
What is the InChIKey of 19-amino-13-fluoro-8,16-dimethyl-9-oxo-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
The InChIKey is RVLOLWXJDGDUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3/c1-10-14-6-12(21)3-4-13(14)20(27)26(2)9-15-18(17(7-22)29-25-15)11-5-16(28-10)19(23)24-8-11/h3-6,8,10H,9H2,1-2H3,(H2,23,24).
What are the key properties of 19-amino-13-fluoro-8,16-dimethyl-9-oxo-4,17-dioxa-5,8,20-triazatetracyclo[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-8,16-dimethyl-9-oxo-4,17-dioxa-5,8,20-triazatetracyclo[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 393.38 g/mol, XLogP of 3.06, 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-8,16-dimethyl-9-oxo-4,17-dioxa-5,8,20-triazatetracyclo[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 123385990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).