(7E,16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile

C21H18FN5O — CID 118002979

IUPAC(7E,16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)/C=C/Cc2ccc(F)cc21
InChIInChI=1S/C21H18FN5O/c1-12-16-9-15(22)7-6-13(16)4-3-5-17-20(18(10-23)27(2)26-17)14-8-19(28-12)21(24)25-11-14/h3,5-9,11-12H,4H2,1-2H3,(H2,24,25)/b5-3+/t12-/m1/s1
InChIKeyLPBOFEHLZPZJLZ-OGOUPESXSA-N
MW375.41 g/mol
LogP3.78
Rot. Bonds

About (7E,16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile

(7E,16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile (PubChem CID 118002979) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is (7E,16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile.

Molecular Properties

Compound Name(7E,16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile
PubChem CID118002979
Molecular FormulaC21H18FN5O
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC Name(7E,16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)/C=C/Cc2ccc(F)cc21
InChIInChI=1S/C21H18FN5O/c1-12-16-9-15(22)7-6-13(16)4-3-5-17-20(18(10-23)27(2)26-17)14-8-19(28-12)21(24)25-11-14/h3,5-9,11-12H,4H2,1-2H3,(H2,24,25)/b5-3+/t12-/m1/s1
InChIKeyLPBOFEHLZPZJLZ-OGOUPESXSA-N
XLogP3.78
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7E,16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-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 (7E,16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile?
The IUPAC name of (7E,16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile (CID 118002979) is (7E,16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile.
What is the SMILES notation for (7E,16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile?
The canonical SMILES for (7E,16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile is C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)/C=C/Cc2ccc(F)cc21.
What is the InChIKey of (7E,16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile?
The InChIKey is LPBOFEHLZPZJLZ-OGOUPESXSA-N. The full InChI is InChI=1S/C21H18FN5O/c1-12-16-9-15(22)7-6-13(16)4-3-5-17-20(18(10-23)27(2)26-17)14-8-19(28-12)21(24)25-11-14/h3,5-9,11-12H,4H2,1-2H3,(H2,24,25)/b5-3+/t12-/m1/s1.
What are the key properties of (7E,16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile?
(7E,16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile has a molecular weight of 375.41 g/mol, XLogP of 3.78, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile is sourced from PubChem (CID 118002979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).