20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile

C20H18FN5O3 — CID 123787452

IUPAC20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
SMILESCC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)OCCOc2ccc(F)cc21
InChIInChI=1S/C20H18FN5O3/c1-11-14-8-13(21)3-4-16(14)27-5-6-28-20-18(15(9-22)26(2)25-20)12-7-17(29-11)19(23)24-10-12/h3-4,7-8,10-11H,5-6H2,1-2H3,(H2,23,24)
InChIKeyIAURDDBZTWBKOT-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.99
Rot. Bonds

About 20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile

20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile (PubChem CID 123787452) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile.

Molecular Properties

Compound Name20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
PubChem CID123787452
Molecular FormulaC20H18FN5O3
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
SMILESCC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)OCCOc2ccc(F)cc21
InChIInChI=1S/C20H18FN5O3/c1-11-14-8-13(21)3-4-16(14)27-5-6-28-20-18(15(9-22)26(2)25-20)12-7-17(29-11)19(23)24-10-12/h3-4,7-8,10-11H,5-6H2,1-2H3,(H2,23,24)
InChIKeyIAURDDBZTWBKOT-UHFFFAOYSA-N
XLogP2.99
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
The IUPAC name of 20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile (CID 123787452) is 20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile.
What is the SMILES notation for 20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
The canonical SMILES for 20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile is CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)OCCOc2ccc(F)cc21.
What is the InChIKey of 20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
The InChIKey is IAURDDBZTWBKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-11-14-8-13(21)3-4-16(14)27-5-6-28-20-18(15(9-22)26(2)25-20)12-7-17(29-11)19(23)24-10-12/h3-4,7-8,10-11H,5-6H2,1-2H3,(H2,23,24).
What are the key properties of 20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile has a molecular weight of 395.39 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile is sourced from PubChem (CID 123787452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).